GENERAL INFO

Title: /51 51_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475064
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BIN2O
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: -973.612788540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2078 8.4929 -1.1070 8.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9166 -113.7045 -115.8599 -9.8423 -2.3837 0.2117

JOB |

Energies

Energy Value Units
SCF Done: -973.612788540 Eh
Zero-point correction 0.270809 Eh
Thermal correction to Energy 0.287781 Eh
Thermal correction to Enthalpy 0.288725 Eh
Thermal correction to Gibbs Free Energy 0.223674 Eh
Sum of electronic and zero-point Energies -973.341980 Eh
Sum of electronic and thermal Energies -973.325008 Eh
Sum of electronic and thermal Enthalpies -973.324064 Eh
Sum of electronic and thermal Free Energies -973.389115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2078 8.4929 -1.1070 8.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9165 -113.7045 -115.8599 -9.8423 -2.3837 0.2118

JOB |

Energies

Energy Value Units
SCF Done: -974.347564647 Eh

Energy Value Units
HF -974.3475646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0546 8.3084 -0.9883 8.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4995 -114.6793 -116.6737 -10.5399 -2.6983 0.1182

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