GENERAL INFO

Title: 000136869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 N 3 P 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.260381291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0035 2.7126 2.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4194 -55.4637 -45.7378 -0.0086 -0.0048 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -619.260382594 Eh
Zero-point correction 0.024504 Eh
Thermal correction to Energy 0.032036 Eh
Thermal correction to Enthalpy 0.032980 Eh
Thermal correction to Gibbs Free Energy -0.007981 Eh
Sum of electronic and zero-point Energies -619.235879 Eh
Sum of electronic and thermal Energies -619.228347 Eh
Sum of electronic and thermal Enthalpies -619.227403 Eh
Sum of electronic and thermal Free Energies -619.268364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0068 2.7126 2.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4658 -55.4173 -46.4865 0.0009 0.0002 -0.0003

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