GENERAL INFO

Title: /142 142_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477094
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H33BIN
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: -1615.35468613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1034 0.5959 4.2226 10.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2437 -211.5194 -236.9832 -1.2201 -1.4204 -4.6461

JOB |

Energies

Energy Value Units
SCF Done: -1615.35468613 Eh
Zero-point correction 0.571084 Eh
Thermal correction to Energy 0.604106 Eh
Thermal correction to Enthalpy 0.605051 Eh
Thermal correction to Gibbs Free Energy 0.506398 Eh
Sum of electronic and zero-point Energies -1614.783602 Eh
Sum of electronic and thermal Energies -1614.750580 Eh
Sum of electronic and thermal Enthalpies -1614.749635 Eh
Sum of electronic and thermal Free Energies -1614.848288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1034 0.5959 4.2226 10.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2436 -211.5194 -236.9832 -1.2200 -1.4204 -4.6461

JOB |

Energies

Energy Value Units
SCF Done: -1616.74185287 Eh

Energy Value Units
HF -1616.7418529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9505 0.5113 4.3376 9.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6060 -212.7636 -238.7798 -1.3296 -1.4397 -4.5698

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