GENERAL INFO

Title: 000142604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 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: -555.173083658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 -0.0009 2.5272 3.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3362 -46.6729 -49.3712 -0.0002 -3.3675 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -555.173067891 Eh
Zero-point correction 0.152294 Eh
Thermal correction to Energy 0.162837 Eh
Thermal correction to Enthalpy 0.163781 Eh
Thermal correction to Gibbs Free Energy 0.116261 Eh
Sum of electronic and zero-point Energies -555.020774 Eh
Sum of electronic and thermal Energies -555.010231 Eh
Sum of electronic and thermal Enthalpies -555.009287 Eh
Sum of electronic and thermal Free Energies -555.056807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 -2.2307 0.0000 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4655 -48.8034 -46.6727 3.9890 -0.0008 0.0002

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