GENERAL INFO

Title: /7 7_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475503
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H6BIN4O2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -961.757254236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9621 5.1605 0.0000 8.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1657 -93.6199 -119.1661 19.2785 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -961.757254236 Eh
Zero-point correction 0.142549 Eh
Thermal correction to Energy 0.156594 Eh
Thermal correction to Enthalpy 0.157538 Eh
Thermal correction to Gibbs Free Energy 0.097079 Eh
Sum of electronic and zero-point Energies -961.614705 Eh
Sum of electronic and thermal Energies -961.600660 Eh
Sum of electronic and thermal Enthalpies -961.599716 Eh
Sum of electronic and thermal Free Energies -961.660175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9621 5.1605 0.0000 8.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1657 -93.6199 -119.1661 19.2785 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -962.500066497 Eh

Energy Value Units
HF -962.5000665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8246 4.9449 -0.0000 8.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9572 -93.8396 -120.8079 19.6586 0.0000 -0.0000

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