GENERAL INFO

Title: nbnh24-H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H8N4Nb
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -281.883825414 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0015 -0.0495 0.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2266 -36.1205 -37.2953 0.0078 -0.4796 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -281.883825414 Eh
Zero-point correction 0.112051 Eh
Thermal correction to Energy 0.122694 Eh
Thermal correction to Enthalpy 0.123638 Eh
Thermal correction to Gibbs Free Energy 0.076761 Eh
Sum of electronic and zero-point Energies -281.771775 Eh
Sum of electronic and thermal Energies -281.761131 Eh
Sum of electronic and thermal Enthalpies -281.760187 Eh
Sum of electronic and thermal Free Energies -281.807064 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0015 -0.0495 0.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2266 -36.1205 -37.2953 0.0078 -0.4796 -0.0005

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