GENERAL INFO

Title: 000070479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1032.06952476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3251 0.6829 -0.3179 6.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3945 -56.0844 -57.5688 -0.8367 -1.2387 -6.8544

JOB |

Energies

Energy Value Units
SCF Done: -1032.06955353 Eh
Zero-point correction 0.093212 Eh
Thermal correction to Energy 0.100843 Eh
Thermal correction to Enthalpy 0.101787 Eh
Thermal correction to Gibbs Free Energy 0.060321 Eh
Sum of electronic and zero-point Energies -1031.976342 Eh
Sum of electronic and thermal Energies -1031.968711 Eh
Sum of electronic and thermal Enthalpies -1031.967767 Eh
Sum of electronic and thermal Free Energies -1032.009232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0951 -1.8296 -0.2742 6.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2658 -64.6628 -50.0229 -0.3710 0.3586 0.9255

Report data Creative Commons License
This HTML file Creative Commons License