GENERAL INFO

Title: benzofenap_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377670
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20Cl2N2O3
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: -2106.36817069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -2.8668 0.2378 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5601 -169.0164 -186.0777 1.6115 -1.4438 4.4293

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817069 Eh
Zero-point correction 0.375702 Eh
Thermal correction to Energy 0.403887 Eh
Thermal correction to Enthalpy 0.404831 Eh
Thermal correction to Gibbs Free Energy 0.313042 Eh
Sum of electronic and zero-point Energies -2105.992468 Eh
Sum of electronic and thermal Energies -2105.964283 Eh
Sum of electronic and thermal Enthalpies -2105.963339 Eh
Sum of electronic and thermal Free Energies -2106.055129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -2.8668 0.2378 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5601 -169.0164 -186.0777 1.6115 -1.4438 4.4293

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817069 Eh

Energy Value Units
HF -2106.3681707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -2.8668 0.2378 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5601 -169.0164 -186.0777 1.6115 -1.4438 4.4293

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817069 Eh

Energy Value Units
HF -2106.3681707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -2.8668 0.2378 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5601 -169.0164 -186.0777 1.6115 -1.4438 4.4293

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.46056677 Eh

Energy Value Units
HF -2106.4605668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 -2.7523 0.2645 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2531 -168.6762 -185.5904 1.4516 -1.5412 4.2955

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