GENERAL INFO

Title: /33 33_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474621
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BF3IN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1195.91306060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3636 7.2722 -1.2847 9.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0536 -120.9092 -123.6177 21.1178 4.0536 0.1316

JOB |

Energies

Energy Value Units
SCF Done: -1195.91306060 Eh
Zero-point correction 0.243121 Eh
Thermal correction to Energy 0.261167 Eh
Thermal correction to Enthalpy 0.262111 Eh
Thermal correction to Gibbs Free Energy 0.192505 Eh
Sum of electronic and zero-point Energies -1195.669940 Eh
Sum of electronic and thermal Energies -1195.651893 Eh
Sum of electronic and thermal Enthalpies -1195.650949 Eh
Sum of electronic and thermal Free Energies -1195.720555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3636 7.2723 -1.2847 9.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0536 -120.9091 -123.6177 21.1178 4.0536 0.1316

JOB |

Energies

Energy Value Units
SCF Done: -1196.92083847 Eh

Energy Value Units
HF -1196.9208385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2702 7.1778 -1.1299 8.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8801 -121.7739 -124.4074 21.2461 4.1893 0.0512

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