GENERAL INFO

Title: 000272986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H12NO3P
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: -780.681228649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 0.7447 0.6735 1.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8680 -58.0482 -71.2505 0.7342 3.8641 -3.5192

JOB |

Energies

Energy Value Units
SCF Done: -780.681214095 Eh
Zero-point correction 0.168551 Eh
Thermal correction to Energy 0.181478 Eh
Thermal correction to Enthalpy 0.182423 Eh
Thermal correction to Gibbs Free Energy 0.128710 Eh
Sum of electronic and zero-point Energies -780.512663 Eh
Sum of electronic and thermal Energies -780.499736 Eh
Sum of electronic and thermal Enthalpies -780.498791 Eh
Sum of electronic and thermal Free Energies -780.552504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 0.7359 -0.6752 1.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6928 -57.9098 -71.3173 -0.5684 3.7029 3.4014

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