GENERAL INFO

Title: 000225003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClO4P
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: -1567.90950677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 -0.8167 -1.9494 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9672 -109.5324 -126.7278 -3.3263 -14.3836 -7.8376

JOB |

Energies

Energy Value Units
SCF Done: -1567.90952208 Eh
Zero-point correction 0.259307 Eh
Thermal correction to Energy 0.280024 Eh
Thermal correction to Enthalpy 0.280968 Eh
Thermal correction to Gibbs Free Energy 0.205425 Eh
Sum of electronic and zero-point Energies -1567.650215 Eh
Sum of electronic and thermal Energies -1567.629499 Eh
Sum of electronic and thermal Enthalpies -1567.628554 Eh
Sum of electronic and thermal Free Energies -1567.704097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 0.0976 2.1121 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6615 -107.3645 -129.7171 -2.9388 -13.7535 -3.8764

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