GENERAL INFO

Title: 000031002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 O 4 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: -855.809510035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 -2.8164 0.3149 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5780 -78.0299 -62.0744 -7.3627 1.3433 2.6874

JOB |

Energies

Energy Value Units
SCF Done: -855.809491916 Eh
Zero-point correction 0.172076 Eh
Thermal correction to Energy 0.186133 Eh
Thermal correction to Enthalpy 0.187077 Eh
Thermal correction to Gibbs Free Energy 0.130338 Eh
Sum of electronic and zero-point Energies -855.637416 Eh
Sum of electronic and thermal Energies -855.623359 Eh
Sum of electronic and thermal Enthalpies -855.622415 Eh
Sum of electronic and thermal Free Energies -855.679154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7203 -2.8406 -0.0979 3.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7722 -78.4704 -61.6216 -6.7448 0.3360 0.5025

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