GENERAL INFO

Title: 81__f_indenoPy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477531
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H8BF2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -741.477634364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4172 -2.1161 -3.3803 5.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1197 -76.0769 -94.9141 -12.8584 -6.5060 3.4766

JOB |

Energies

Energy Value Units
SCF Done: -741.477634364 Eh
Zero-point correction 0.177106 Eh
Thermal correction to Energy 0.189051 Eh
Thermal correction to Enthalpy 0.189995 Eh
Thermal correction to Gibbs Free Energy 0.137891 Eh
Sum of electronic and zero-point Energies -741.300529 Eh
Sum of electronic and thermal Energies -741.288583 Eh
Sum of electronic and thermal Enthalpies -741.287639 Eh
Sum of electronic and thermal Free Energies -741.339744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4172 -2.1161 -3.3803 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1197 -76.0769 -94.9141 -12.8584 -6.5060 3.4766

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