GENERAL INFO

Title: 000021857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 N 12
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.181293179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9393 0.2174 -0.1011 0.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0291 -90.6566 -79.3879 -0.3452 -1.3196 0.0582

JOB |

Energies

Energy Value Units
SCF Done: -770.181309535 Eh
Zero-point correction 0.068407 Eh
Thermal correction to Energy 0.080848 Eh
Thermal correction to Enthalpy 0.081793 Eh
Thermal correction to Gibbs Free Energy 0.028114 Eh
Sum of electronic and zero-point Energies -770.112903 Eh
Sum of electronic and thermal Energies -770.100461 Eh
Sum of electronic and thermal Enthalpies -770.099517 Eh
Sum of electronic and thermal Free Energies -770.153196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6155 0.7493 0.0025 0.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6958 -92.1476 -79.2517 0.4077 0.0156 0.0096

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