GENERAL INFO

Title: 000135020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -720.803144681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9922 -0.3487 -0.1264 2.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3701 -55.7084 -39.9938 1.7666 1.5212 -3.1796

JOB |

Energies

Energy Value Units
SCF Done: -720.803157310 Eh
Zero-point correction 0.076231 Eh
Thermal correction to Energy 0.085640 Eh
Thermal correction to Enthalpy 0.086584 Eh
Thermal correction to Gibbs Free Energy 0.041392 Eh
Sum of electronic and zero-point Energies -720.726926 Eh
Sum of electronic and thermal Energies -720.717518 Eh
Sum of electronic and thermal Enthalpies -720.716574 Eh
Sum of electronic and thermal Free Energies -720.761766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9563 0.1002 0.5176 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1659 -46.9466 -49.3048 0.6057 -2.6283 -8.2710

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