GENERAL INFO

Title: /63 63_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475339
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: -1342.66592045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1078 0.8075 -5.6714 5.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4795 -202.0668 -217.9827 -1.3234 4.1299 2.0540

JOB |

Energies

Energy Value Units
SCF Done: -1342.66592045 Eh
Zero-point correction 0.723082 Eh
Thermal correction to Energy 0.760051 Eh
Thermal correction to Enthalpy 0.760995 Eh
Thermal correction to Gibbs Free Energy 0.652965 Eh
Sum of electronic and zero-point Energies -1341.942838 Eh
Sum of electronic and thermal Energies -1341.905870 Eh
Sum of electronic and thermal Enthalpies -1341.904926 Eh
Sum of electronic and thermal Free Energies -1342.012956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1078 0.8075 -5.6714 5.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4795 -202.0668 -217.9827 -1.3235 4.1299 2.0540

JOB |

Energies

Energy Value Units
SCF Done: -1344.08392184 Eh

Energy Value Units
HF -1344.0839218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 0.8083 -5.4919 5.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4180 -203.7697 -218.8686 -1.4740 4.1811 2.0428

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