GENERAL INFO

Title: 000102124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 1 O 2 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: -1109.64126974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8547 2.9458 -1.1340 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0679 -70.6106 -64.0024 6.2764 -5.3818 -5.6302

JOB |

Energies

Energy Value Units
SCF Done: -1109.64128903 Eh
Zero-point correction 0.139421 Eh
Thermal correction to Energy 0.150881 Eh
Thermal correction to Enthalpy 0.151825 Eh
Thermal correction to Gibbs Free Energy 0.101251 Eh
Sum of electronic and zero-point Energies -1109.501868 Eh
Sum of electronic and thermal Energies -1109.490408 Eh
Sum of electronic and thermal Enthalpies -1109.489464 Eh
Sum of electronic and thermal Free Energies -1109.540038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0507 -2.1591 -2.1305 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9099 -62.0777 -70.5253 -6.5189 -4.7287 3.4581

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