GENERAL INFO

Title: benomyl_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251693
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
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

JOB |

Energies

Energy Value Units
SCF Done: -989.397512326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 1.2147 0.3342 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0482 -118.0958 -127.0838 -8.1060 0.6273 -1.2345

JOB |

Energies

Energy Value Units
SCF Done: -989.397512326 Eh
Zero-point correction 0.318190 Eh
Thermal correction to Energy 0.338204 Eh
Thermal correction to Enthalpy 0.339148 Eh
Thermal correction to Gibbs Free Energy 0.267095 Eh
Sum of electronic and zero-point Energies -989.079322 Eh
Sum of electronic and thermal Energies -989.059308 Eh
Sum of electronic and thermal Enthalpies -989.058364 Eh
Sum of electronic and thermal Free Energies -989.130417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 1.2146 0.3342 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0482 -118.0958 -127.0838 -8.1060 0.6273 -1.2345

JOB |

Energies

Energy Value Units
SCF Done: -989.397512326 Eh

Energy Value Units
HF -989.3975123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 1.2147 0.3342 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0483 -118.0959 -127.0838 -8.1060 0.6273 -1.2345

JOB |

Energies

Energy Value Units
SCF Done: -989.397512326 Eh

Energy Value Units
HF -989.3975123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 1.2147 0.3342 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0483 -118.0959 -127.0838 -8.1060 0.6273 -1.2345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.467542488 Eh

Energy Value Units
HF -989.4675425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6527 1.2113 0.3072 1.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1552 -118.5443 -126.5587 -8.1118 0.5830 -1.2664

Report data Creative Commons License
This HTML file Creative Commons License