GENERAL INFO

Title: 000164269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 N 1 O 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: -591.109892079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2861 -0.9756 -4.5410 4.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0762 -44.3002 -52.4445 -2.2061 2.9209 0.1599

JOB |

Energies

Energy Value Units
SCF Done: -591.109895242 Eh
Zero-point correction 0.132191 Eh
Thermal correction to Energy 0.141495 Eh
Thermal correction to Enthalpy 0.142439 Eh
Thermal correction to Gibbs Free Energy 0.098708 Eh
Sum of electronic and zero-point Energies -590.977704 Eh
Sum of electronic and thermal Energies -590.968401 Eh
Sum of electronic and thermal Enthalpies -590.967456 Eh
Sum of electronic and thermal Free Energies -591.011187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -0.6777 -4.6034 4.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6607 -44.4597 -52.7826 -2.2703 1.4790 0.8159

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