GENERAL INFO

Title: 000077716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 O 3 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: -1222.82161544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9335 -1.5130 -0.0002 7.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3933 -78.4760 -75.0812 1.6110 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1222.82167679 Eh
Zero-point correction 0.151414 Eh
Thermal correction to Energy 0.162979 Eh
Thermal correction to Enthalpy 0.163924 Eh
Thermal correction to Gibbs Free Energy 0.114455 Eh
Sum of electronic and zero-point Energies -1222.670262 Eh
Sum of electronic and thermal Energies -1222.658697 Eh
Sum of electronic and thermal Enthalpies -1222.657753 Eh
Sum of electronic and thermal Free Energies -1222.707222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6210 2.5550 0.0000 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6572 -79.7405 -75.0812 2.2121 0.0000 0.0000

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