GENERAL INFO

Title: /45 45_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474904
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: -476.810397167 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3171 -0.0000 -0.0001 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3290 -59.8083 -66.4354 -0.0001 -0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -476.810397167 Eh
Zero-point correction 0.149146 Eh
Thermal correction to Energy 0.158324 Eh
Thermal correction to Enthalpy 0.159268 Eh
Thermal correction to Gibbs Free Energy 0.113232 Eh
Sum of electronic and zero-point Energies -476.661251 Eh
Sum of electronic and thermal Energies -476.652073 Eh
Sum of electronic and thermal Enthalpies -476.651129 Eh
Sum of electronic and thermal Free Energies -476.697165 Eh

Spin

S^2

S**2 before annihilation = 0.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3171 -0.0000 -0.0001 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3290 -59.8083 -66.4354 -0.0001 -0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -477.326330078 Eh

Energy Value Units
HF -477.3263301 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9955 -0.0000 -0.0002 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9785 -60.3631 -67.0579 -0.0001 -0.0011 0.0004

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