GENERAL INFO

Title: 000085157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -689.356447926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9508 0.0221 -1.4613 1.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1242 -40.9561 -32.7165 -3.2843 2.1561 1.3205

JOB |

Energies

Energy Value Units
SCF Done: -689.356455714 Eh
Zero-point correction 0.073769 Eh
Thermal correction to Energy 0.079636 Eh
Thermal correction to Enthalpy 0.080580 Eh
Thermal correction to Gibbs Free Energy 0.044070 Eh
Sum of electronic and zero-point Energies -689.282687 Eh
Sum of electronic and thermal Energies -689.276819 Eh
Sum of electronic and thermal Enthalpies -689.275875 Eh
Sum of electronic and thermal Free Energies -689.312385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1494 -0.1855 1.2978 1.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4719 -40.5848 -32.9612 2.8686 1.5924 -2.7775

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