GENERAL INFO

Title: /136 136_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C5H13BN2
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: -332.363855781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4546 -6.8436 -0.0104 6.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6477 -63.1212 -52.9012 0.9844 -0.0286 -0.1271

JOB |

Energies

Energy Value Units
SCF Done: -332.363855781 Eh
Zero-point correction 0.183705 Eh
Thermal correction to Energy 0.193321 Eh
Thermal correction to Enthalpy 0.194265 Eh
Thermal correction to Gibbs Free Energy 0.149404 Eh
Sum of electronic and zero-point Energies -332.180151 Eh
Sum of electronic and thermal Energies -332.170535 Eh
Sum of electronic and thermal Enthalpies -332.169591 Eh
Sum of electronic and thermal Free Energies -332.214452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4546 -6.8436 -0.0104 6.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6477 -63.1212 -52.9012 0.9844 -0.0286 -0.1271

JOB |

Energies

Energy Value Units
SCF Done: -332.722007105 Eh

Energy Value Units
HF -332.7220071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4914 -6.7316 -0.0142 6.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2970 -63.3350 -53.2025 1.0410 0.0238 -0.1227

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