GENERAL INFO

Title: 000003414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.622420198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3145 -0.1308 -0.0035 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6047 -78.8162 -68.5742 0.0896 -0.0259 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -754.622420240 Eh
Zero-point correction 0.019382 Eh
Thermal correction to Energy 0.026664 Eh
Thermal correction to Enthalpy 0.027608 Eh
Thermal correction to Gibbs Free Energy -0.013998 Eh
Sum of electronic and zero-point Energies -754.603039 Eh
Sum of electronic and thermal Energies -754.595756 Eh
Sum of electronic and thermal Enthalpies -754.594812 Eh
Sum of electronic and thermal Free Energies -754.636418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3063 0.1171 -0.0002 1.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9604 -78.8163 -68.5742 0.1250 0.0012 0.0004

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