GENERAL INFO

Title: 000013361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -646.839520328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1941 4.0282 0.0240 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7546 -51.4133 -42.2690 -1.2199 3.9588 -0.9932

JOB |

Energies

Energy Value Units
SCF Done: -646.839479034 Eh
Zero-point correction 0.094639 Eh
Thermal correction to Energy 0.103420 Eh
Thermal correction to Enthalpy 0.104365 Eh
Thermal correction to Gibbs Free Energy 0.060374 Eh
Sum of electronic and zero-point Energies -646.744840 Eh
Sum of electronic and thermal Energies -646.736059 Eh
Sum of electronic and thermal Enthalpies -646.735114 Eh
Sum of electronic and thermal Free Energies -646.779105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3501 -3.6673 1.5439 4.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4597 -48.5459 -44.5131 -2.3451 -3.3451 5.5975

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