GENERAL INFO

Title: 000012300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6468
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: -766.687349782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5839 0.4424 -1.8468 1.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0974 -51.9911 -48.4797 -8.0991 2.4787 -2.4799

JOB |

Energies

Energy Value Units
SCF Done: -766.687362355 Eh
Zero-point correction 0.107382 Eh
Thermal correction to Energy 0.115443 Eh
Thermal correction to Enthalpy 0.116388 Eh
Thermal correction to Gibbs Free Energy 0.072655 Eh
Sum of electronic and zero-point Energies -766.579980 Eh
Sum of electronic and thermal Energies -766.571919 Eh
Sum of electronic and thermal Enthalpies -766.570975 Eh
Sum of electronic and thermal Free Energies -766.614707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 0.5061 1.7927 1.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5823 -50.6806 -48.3338 7.8919 0.9967 3.3471

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