GENERAL INFO

Title: 000123423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -884.432213235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4098 -0.3174 0.0191 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9909 -73.9503 -65.8123 -1.6539 -0.1500 -0.1927

JOB |

Energies

Energy Value Units
SCF Done: -884.432199702 Eh
Zero-point correction 0.190526 Eh
Thermal correction to Energy 0.203312 Eh
Thermal correction to Enthalpy 0.204256 Eh
Thermal correction to Gibbs Free Energy 0.147760 Eh
Sum of electronic and zero-point Energies -884.241673 Eh
Sum of electronic and thermal Energies -884.228887 Eh
Sum of electronic and thermal Enthalpies -884.227943 Eh
Sum of electronic and thermal Free Energies -884.284439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3948 -0.4506 0.0147 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1412 -73.9167 -65.8073 -1.4344 -0.0686 0.0398

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