GENERAL INFO

Title: 000083238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 Cl 1 O 1 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: -995.239920746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7703 1.0423 -3.5469 5.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5820 -50.4857 -57.4483 -4.2594 0.8578 -4.4106

JOB |

Energies

Energy Value Units
SCF Done: -995.239951811 Eh
Zero-point correction 0.107880 Eh
Thermal correction to Energy 0.116840 Eh
Thermal correction to Enthalpy 0.117785 Eh
Thermal correction to Gibbs Free Energy 0.073691 Eh
Sum of electronic and zero-point Energies -995.132072 Eh
Sum of electronic and thermal Energies -995.123111 Eh
Sum of electronic and thermal Enthalpies -995.122167 Eh
Sum of electronic and thermal Free Energies -995.166260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3474 -0.1852 -4.0791 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1398 -50.2406 -56.4898 -3.9215 -0.8404 -5.1086

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