GENERAL INFO

Title: 000097588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 O 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: -780.656601741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8740 1.0429 1.2163 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5152 -70.8763 -62.6458 -2.8374 -0.9491 -2.4542

JOB |

Energies

Energy Value Units
SCF Done: -780.656595328 Eh
Zero-point correction 0.168053 Eh
Thermal correction to Energy 0.180633 Eh
Thermal correction to Enthalpy 0.181577 Eh
Thermal correction to Gibbs Free Energy 0.128547 Eh
Sum of electronic and zero-point Energies -780.488542 Eh
Sum of electronic and thermal Energies -780.475962 Eh
Sum of electronic and thermal Enthalpies -780.475018 Eh
Sum of electronic and thermal Free Energies -780.528048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 -1.0153 1.2180 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2374 -70.7713 -62.8149 -2.9898 0.9039 2.5743

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