GENERAL INFO

Title: benomyl_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397375
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -989.420730876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2111 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6542 -121.2235 -127.3592 9.9167 -3.5885 -1.9699

JOB |

Energies

Energy Value Units
SCF Done: -989.420730876 Eh
Zero-point correction 0.316946 Eh
Thermal correction to Energy 0.337114 Eh
Thermal correction to Enthalpy 0.338058 Eh
Thermal correction to Gibbs Free Energy 0.265452 Eh
Sum of electronic and zero-point Energies -989.103785 Eh
Sum of electronic and thermal Energies -989.083617 Eh
Sum of electronic and thermal Enthalpies -989.082673 Eh
Sum of electronic and thermal Free Energies -989.155279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2111 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6542 -121.2235 -127.3592 9.9167 -3.5885 -1.9699

JOB |

Energies

Energy Value Units
SCF Done: -989.420730876 Eh

Energy Value Units
HF -989.4207309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2111 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6541 -121.2235 -127.3592 9.9167 -3.5885 -1.9699

JOB |

Energies

Energy Value Units
SCF Done: -989.420730876 Eh

Energy Value Units
HF -989.4207309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2111 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6541 -121.2235 -127.3592 9.9167 -3.5885 -1.9699

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -989.489530145 Eh

Energy Value Units
HF -989.4895301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 1.9836 0.4061 2.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8404 -121.6485 -126.8660 9.9338 -3.5760 -2.0356

Report data Creative Commons License
This HTML file Creative Commons License