GENERAL INFO

Title: 000256271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17O4P
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: -994.344961143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2092 -0.9725 2.5324 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9870 -87.4092 -104.1529 -3.8287 -1.6826 -0.9393

JOB |

Energies

Energy Value Units
SCF Done: -994.344916550 Eh
Zero-point correction 0.250982 Eh
Thermal correction to Energy 0.268078 Eh
Thermal correction to Enthalpy 0.269022 Eh
Thermal correction to Gibbs Free Energy 0.203607 Eh
Sum of electronic and zero-point Energies -994.093934 Eh
Sum of electronic and thermal Energies -994.076839 Eh
Sum of electronic and thermal Enthalpies -994.075895 Eh
Sum of electronic and thermal Free Energies -994.141310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 0.5894 -2.5360 2.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6538 -88.6359 -101.2329 -0.4707 6.6142 -5.0685

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