GENERAL INFO

Title: /67 67_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475426
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H47BN2
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: -1342.66724451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6983 0.0943 -5.8021 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0122 -201.9199 -220.1878 0.1873 3.9469 -0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1342.66724451 Eh
Zero-point correction 0.722016 Eh
Thermal correction to Energy 0.759173 Eh
Thermal correction to Enthalpy 0.760118 Eh
Thermal correction to Gibbs Free Energy 0.651954 Eh
Sum of electronic and zero-point Energies -1341.945229 Eh
Sum of electronic and thermal Energies -1341.908071 Eh
Sum of electronic and thermal Enthalpies -1341.907127 Eh
Sum of electronic and thermal Free Energies -1342.015290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6983 0.0943 -5.8021 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0122 -201.9199 -220.1878 0.1873 3.9469 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -1344.08592428 Eh

Energy Value Units
HF -1344.0859243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6763 0.1402 -5.6520 5.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7458 -203.6138 -221.5835 0.2589 4.2250 0.1485

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