GENERAL INFO

Title: 000000948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -184.449928794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1184 0.0000 0.0000 0.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9527 -15.3204 -15.3204 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -184.449928792 Eh
Zero-point correction 0.009776 Eh
Thermal correction to Energy 0.012593 Eh
Thermal correction to Enthalpy 0.013538 Eh
Thermal correction to Gibbs Free Energy -0.011686 Eh
Sum of electronic and zero-point Energies -184.440152 Eh
Sum of electronic and thermal Energies -184.437335 Eh
Sum of electronic and thermal Enthalpies -184.436391 Eh
Sum of electronic and thermal Free Energies -184.461615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1184 0.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3204 -15.3204 -19.9396 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License