GENERAL INFO

Title: /78 78_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475677
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H8BN4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -476.828021848 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 3.1650 0.2132 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5933 -51.1845 -68.7145 -2.9806 0.5688 0.5795

JOB |

Energies

Energy Value Units
SCF Done: -476.828021848 Eh
Zero-point correction 0.150220 Eh
Thermal correction to Energy 0.159770 Eh
Thermal correction to Enthalpy 0.160714 Eh
Thermal correction to Gibbs Free Energy 0.114325 Eh
Sum of electronic and zero-point Energies -476.677802 Eh
Sum of electronic and thermal Energies -476.668252 Eh
Sum of electronic and thermal Enthalpies -476.667308 Eh
Sum of electronic and thermal Free Energies -476.713697 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 3.1650 0.2132 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5933 -51.1845 -68.7145 -2.9806 0.5688 0.5795

JOB |

Energies

Energy Value Units
SCF Done: -477.344215408 Eh

Energy Value Units
HF -477.3442154 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6295 3.0901 0.1981 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8195 -51.6043 -69.6249 -2.7373 0.5293 0.5830

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