GENERAL INFO

Title: /61 61_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475295
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H43BN2
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: -1302.15008975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 0.4123 -5.6026 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2008 -195.2923 -212.4510 0.2766 1.1485 -0.9372

JOB |

Energies

Energy Value Units
SCF Done: -1302.15008975 Eh
Zero-point correction 0.671911 Eh
Thermal correction to Energy 0.706445 Eh
Thermal correction to Enthalpy 0.707390 Eh
Thermal correction to Gibbs Free Energy 0.606365 Eh
Sum of electronic and zero-point Energies -1301.478179 Eh
Sum of electronic and thermal Energies -1301.443644 Eh
Sum of electronic and thermal Enthalpies -1301.442700 Eh
Sum of electronic and thermal Free Energies -1301.543725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 0.4122 -5.6026 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2008 -195.2923 -212.4510 0.2765 1.1485 -0.9372

JOB |

Energies

Energy Value Units
SCF Done: -1303.52391972 Eh

Energy Value Units
HF -1303.5239197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 0.4046 -5.5176 5.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5259 -196.8696 -213.7875 0.2754 1.2887 -1.1366

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