GENERAL INFO

Title: /52 52_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475078
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H11BN2
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: -445.335587170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7202 0.0028 -2.5929 7.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2492 -56.6898 -72.6613 0.0143 -0.1560 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -445.335587170 Eh
Zero-point correction 0.183009 Eh
Thermal correction to Energy 0.191706 Eh
Thermal correction to Enthalpy 0.192650 Eh
Thermal correction to Gibbs Free Energy 0.148598 Eh
Sum of electronic and zero-point Energies -445.152578 Eh
Sum of electronic and thermal Energies -445.143881 Eh
Sum of electronic and thermal Enthalpies -445.142937 Eh
Sum of electronic and thermal Free Energies -445.186990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7202 0.0028 -2.5929 7.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2492 -56.6898 -72.6613 0.0143 -0.1560 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -445.813832109 Eh

Energy Value Units
HF -445.8138321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5609 0.0027 -2.5025 7.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4367 -57.0992 -73.2553 0.0142 -0.2084 -0.0120

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