GENERAL INFO

Title: 000000034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 1 O 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: -614.208210309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 -1.8268 -0.2951 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0721 -27.5774 -31.3093 -0.6588 -1.5542 -0.6131

JOB |

Energies

Energy Value Units
SCF Done: -614.208224200 Eh
Zero-point correction 0.069885 Eh
Thermal correction to Energy 0.074795 Eh
Thermal correction to Enthalpy 0.075739 Eh
Thermal correction to Gibbs Free Energy 0.041712 Eh
Sum of electronic and zero-point Energies -614.138339 Eh
Sum of electronic and thermal Energies -614.133430 Eh
Sum of electronic and thermal Enthalpies -614.132485 Eh
Sum of electronic and thermal Free Energies -614.166512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0899 1.8302 0.3936 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9157 -27.5470 -31.3191 2.6001 1.4776 -0.5765

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