GENERAL INFO

Title: Benzpyrimoxan_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352379
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F3N2O3
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: -1253.82070550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6031 1.5520 -1.6325 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -1253.82070550 Eh
Zero-point correction 0.297061 Eh
Thermal correction to Energy 0.317231 Eh
Thermal correction to Enthalpy 0.318175 Eh
Thermal correction to Gibbs Free Energy 0.243595 Eh
Sum of electronic and zero-point Energies -1253.523644 Eh
Sum of electronic and thermal Energies -1253.503475 Eh
Sum of electronic and thermal Enthalpies -1253.502531 Eh
Sum of electronic and thermal Free Energies -1253.577111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6030 1.5520 -1.6325 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -1253.82070550 Eh

Energy Value Units
HF -1253.8207055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6030 1.5520 -1.6325 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -1253.82070550 Eh

Energy Value Units
HF -1253.8207055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6030 1.5520 -1.6325 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.90702089 Eh

Energy Value Units
HF -1253.9070209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5280 1.5338 -1.5760 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6854 -122.1558 -139.4799 -17.0318 1.2513 2.0152

Report data Creative Commons License
This HTML file Creative Commons License