GENERAL INFO

Title: /82 82_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475777
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BIN2O2
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: -777.544514419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4079 -1.8224 0.2633 8.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6513 -79.4881 -85.3297 9.1102 -2.2911 6.4084

JOB |

Energies

Energy Value Units
SCF Done: -777.544514419 Eh
Zero-point correction 0.147068 Eh
Thermal correction to Energy 0.157507 Eh
Thermal correction to Enthalpy 0.158451 Eh
Thermal correction to Gibbs Free Energy 0.107438 Eh
Sum of electronic and zero-point Energies -777.397446 Eh
Sum of electronic and thermal Energies -777.387008 Eh
Sum of electronic and thermal Enthalpies -777.386064 Eh
Sum of electronic and thermal Free Energies -777.437077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4079 -1.8224 0.2633 8.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6513 -79.4881 -85.3297 9.1102 -2.2911 6.4084

JOB |

Energies

Energy Value Units
SCF Done: -778.083564425 Eh

Energy Value Units
HF -778.0835644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3464 -1.7642 0.2124 8.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2074 -80.8445 -85.8860 8.9848 -2.2823 6.5242

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