GENERAL INFO

Title: /55 55_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475150
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H30BIN2
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: -1249.58692054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0027 -6.7400 -1.9644 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8974 -174.7210 -175.0714 4.2120 -2.4646 3.3673

JOB |

Energies

Energy Value Units
SCF Done: -1249.58692054 Eh
Zero-point correction 0.485443 Eh
Thermal correction to Energy 0.508564 Eh
Thermal correction to Enthalpy 0.509508 Eh
Thermal correction to Gibbs Free Energy 0.429552 Eh
Sum of electronic and zero-point Energies -1249.101478 Eh
Sum of electronic and thermal Energies -1249.078357 Eh
Sum of electronic and thermal Enthalpies -1249.077413 Eh
Sum of electronic and thermal Free Energies -1249.157369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0027 -6.7400 -1.9644 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8973 -174.7210 -175.0713 4.2120 -2.4646 3.3673

JOB |

Energies

Energy Value Units
SCF Done: -1250.59467129 Eh

Energy Value Units
HF -1250.5946713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0091 -6.7067 -1.8282 7.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9077 -175.7245 -175.6615 4.1766 -2.5738 3.5682

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