GENERAL INFO

Title: /57 57_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475187
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H39BN2
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: -1185.55841094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 -0.1816 5.2278 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7368 -175.5483 -194.6273 0.1317 0.3058 0.4443

JOB |

Energies

Energy Value Units
SCF Done: -1185.55841094 Eh
Zero-point correction 0.606974 Eh
Thermal correction to Energy 0.637886 Eh
Thermal correction to Enthalpy 0.638830 Eh
Thermal correction to Gibbs Free Energy 0.545539 Eh
Sum of electronic and zero-point Energies -1184.951437 Eh
Sum of electronic and thermal Energies -1184.920525 Eh
Sum of electronic and thermal Enthalpies -1184.919580 Eh
Sum of electronic and thermal Free Energies -1185.012872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 -0.1816 5.2278 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7368 -175.5483 -194.6273 0.1317 0.3058 0.4443

JOB |

Energies

Energy Value Units
SCF Done: -1186.81049283 Eh

Energy Value Units
HF -1186.8104928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.1784 5.0474 5.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1136 -177.1605 -195.4053 0.1544 0.3394 0.4062

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