GENERAL INFO

Title: 000076777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 O 2 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: -571.743458289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 3.0781 0.0643 3.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1464 -43.7858 -37.8385 -0.0312 0.2221 7.2751

JOB |

Energies

Energy Value Units
SCF Done: -571.743476162 Eh
Zero-point correction 0.091466 Eh
Thermal correction to Energy 0.099309 Eh
Thermal correction to Enthalpy 0.100253 Eh
Thermal correction to Gibbs Free Energy 0.060025 Eh
Sum of electronic and zero-point Energies -571.652010 Eh
Sum of electronic and thermal Energies -571.644167 Eh
Sum of electronic and thermal Enthalpies -571.643223 Eh
Sum of electronic and thermal Free Energies -571.683451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0420 2.6358 1.5912 3.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1757 -35.6822 -46.2509 -0.0867 0.3136 -6.0061

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