GENERAL INFO

Title: 000152392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 O 5 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: -1065.96950168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8406 1.0518 3.4030 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6955 -94.0983 -97.4895 3.3863 3.7643 2.8544

JOB |

Energies

Energy Value Units
SCF Done: -1065.96950514 Eh
Zero-point correction 0.190218 Eh
Thermal correction to Energy 0.205726 Eh
Thermal correction to Enthalpy 0.206670 Eh
Thermal correction to Gibbs Free Energy 0.144603 Eh
Sum of electronic and zero-point Energies -1065.779287 Eh
Sum of electronic and thermal Energies -1065.763779 Eh
Sum of electronic and thermal Enthalpies -1065.762835 Eh
Sum of electronic and thermal Free Energies -1065.824902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2466 -3.1202 -0.6936 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2959 -94.2952 -95.6197 3.9561 1.8830 2.9139

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