GENERAL INFO

Title: 000075292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: -979.767838010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2166 0.5196 0.6325 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4503 -107.3714 -112.1168 -0.0359 0.5562 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -979.767876181 Eh
Zero-point correction 0.410895 Eh
Thermal correction to Energy 0.433135 Eh
Thermal correction to Enthalpy 0.434079 Eh
Thermal correction to Gibbs Free Energy 0.359757 Eh
Sum of electronic and zero-point Energies -979.356981 Eh
Sum of electronic and thermal Energies -979.334741 Eh
Sum of electronic and thermal Enthalpies -979.333797 Eh
Sum of electronic and thermal Free Energies -979.408119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3462 -0.4730 0.6130 0.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9237 -107.9584 -112.0510 0.4212 0.3597 0.4085

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