GENERAL INFO

Title: /57 57_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475188
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H38BIN2
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: -1482.78976215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 4.1580 5.9494 7.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8104 -206.5562 -215.9539 -1.3404 -1.5344 -8.5291

JOB |

Energies

Energy Value Units
SCF Done: -1482.78976215 Eh
Zero-point correction 0.600692 Eh
Thermal correction to Energy 0.633552 Eh
Thermal correction to Enthalpy 0.634496 Eh
Thermal correction to Gibbs Free Energy 0.535720 Eh
Sum of electronic and zero-point Energies -1482.189070 Eh
Sum of electronic and thermal Energies -1482.156210 Eh
Sum of electronic and thermal Enthalpies -1482.155266 Eh
Sum of electronic and thermal Free Energies -1482.254042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 4.1580 5.9494 7.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8104 -206.5562 -215.9539 -1.3404 -1.5344 -8.5291

JOB |

Energies

Energy Value Units
SCF Done: -1484.04804210 Eh

Energy Value Units
HF -1484.0480421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 4.0997 5.7860 7.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1299 -208.4918 -217.1705 -1.3975 -1.5807 -8.7371

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