GENERAL INFO

Title: 000218516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129470
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: -1567.90543366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8613 3.3818 -3.3503 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3785 -113.9618 -118.2761 -12.4786 -1.2170 4.3477

JOB |

Energies

Energy Value Units
SCF Done: -1567.90548379 Eh
Zero-point correction 0.259497 Eh
Thermal correction to Energy 0.280068 Eh
Thermal correction to Enthalpy 0.281012 Eh
Thermal correction to Gibbs Free Energy 0.206165 Eh
Sum of electronic and zero-point Energies -1567.645987 Eh
Sum of electronic and thermal Energies -1567.625416 Eh
Sum of electronic and thermal Enthalpies -1567.624472 Eh
Sum of electronic and thermal Free Energies -1567.699319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5858 -4.4193 2.5003 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8177 -119.4759 -118.0992 -0.0079 11.4051 2.8802

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