GENERAL INFO

Title: 000092495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 O 2
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: -766.652517116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1623 0.6427 1.8043 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5789 -45.9761 -49.3664 -3.8865 2.1235 -2.6381

JOB |

Energies

Energy Value Units
SCF Done: -766.652555077 Eh
Zero-point correction 0.105461 Eh
Thermal correction to Energy 0.114108 Eh
Thermal correction to Enthalpy 0.115052 Eh
Thermal correction to Gibbs Free Energy 0.071550 Eh
Sum of electronic and zero-point Energies -766.547094 Eh
Sum of electronic and thermal Energies -766.538448 Eh
Sum of electronic and thermal Enthalpies -766.537503 Eh
Sum of electronic and thermal Free Energies -766.581005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9361 1.0968 -1.8417 2.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8194 -47.8027 -49.1334 4.4916 3.1623 2.6125

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