GENERAL INFO

Title: 000240153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClO2
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: -766.634287685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 -2.1990 -1.6053 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5951 -45.6543 -47.3324 4.8893 -0.2858 -2.1384

JOB |

Energies

Energy Value Units
SCF Done: -766.634300919 Eh
Zero-point correction 0.108976 Eh
Thermal correction to Energy 0.116023 Eh
Thermal correction to Enthalpy 0.116968 Eh
Thermal correction to Gibbs Free Energy 0.076493 Eh
Sum of electronic and zero-point Energies -766.525325 Eh
Sum of electronic and thermal Energies -766.518278 Eh
Sum of electronic and thermal Enthalpies -766.517333 Eh
Sum of electronic and thermal Free Energies -766.557808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9428 2.2909 1.4389 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1439 -45.5878 -46.7232 -3.4272 1.0634 -2.1014

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