GENERAL INFO

Title: 000195870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 O 6 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: -831.889211633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5805 -2.3173 -0.9451 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7021 -53.3663 -61.4522 -7.9003 2.9712 -1.9857

JOB |

Energies

Energy Value Units
SCF Done: -831.889233669 Eh
Zero-point correction 0.058063 Eh
Thermal correction to Energy 0.067152 Eh
Thermal correction to Enthalpy 0.068096 Eh
Thermal correction to Gibbs Free Energy 0.023062 Eh
Sum of electronic and zero-point Energies -831.831171 Eh
Sum of electronic and thermal Energies -831.822082 Eh
Sum of electronic and thermal Enthalpies -831.821137 Eh
Sum of electronic and thermal Free Energies -831.866172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8635 -0.6618 2.0699 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1823 -58.4273 -55.4450 4.2720 -6.4176 -4.9359

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