GENERAL INFO

Title: 000069639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 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: -959.356232703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 3.2639 -0.7929 3.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4552 -56.1609 -54.5359 0.0144 0.0108 0.1453

JOB |

Energies

Energy Value Units
SCF Done: -959.356233988 Eh
Zero-point correction 0.131939 Eh
Thermal correction to Energy 0.141175 Eh
Thermal correction to Enthalpy 0.142119 Eh
Thermal correction to Gibbs Free Energy 0.097160 Eh
Sum of electronic and zero-point Energies -959.224295 Eh
Sum of electronic and thermal Energies -959.215059 Eh
Sum of electronic and thermal Enthalpies -959.214115 Eh
Sum of electronic and thermal Free Energies -959.259074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -3.2785 0.7300 3.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4553 -54.7772 -54.3824 -0.0164 -0.0092 -0.3745

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