GENERAL INFO

Title: benomyl_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251706
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: -989.398477548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 1.2650 0.3714 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0912 -119.1016 -127.5045 7.4103 -2.2177 -1.5155

JOB |

Energies

Energy Value Units
SCF Done: -989.398477548 Eh
Zero-point correction 0.318079 Eh
Thermal correction to Energy 0.338134 Eh
Thermal correction to Enthalpy 0.339078 Eh
Thermal correction to Gibbs Free Energy 0.267065 Eh
Sum of electronic and zero-point Energies -989.080399 Eh
Sum of electronic and thermal Energies -989.060344 Eh
Sum of electronic and thermal Enthalpies -989.059400 Eh
Sum of electronic and thermal Free Energies -989.131413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 1.2650 0.3714 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0912 -119.1016 -127.5045 7.4103 -2.2177 -1.5155

JOB |

Energies

Energy Value Units
SCF Done: -989.398477548 Eh

Energy Value Units
HF -989.3984775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 1.2650 0.3714 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0912 -119.1017 -127.5045 7.4102 -2.2177 -1.5155

JOB |

Energies

Energy Value Units
SCF Done: -989.398477548 Eh

Energy Value Units
HF -989.3984775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 1.2650 0.3714 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0912 -119.1017 -127.5045 7.4102 -2.2177 -1.5155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.468554139 Eh

Energy Value Units
HF -989.4685541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 1.2474 0.3270 1.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1856 -119.5490 -126.9788 7.3678 -2.1684 -1.5640

Report data Creative Commons License
This HTML file Creative Commons License