GENERAL INFO

Title: 000079958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -770.035003572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3015 -1.6560 0.7108 3.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3611 -55.3742 -59.1958 2.4324 -0.8594 -0.7991

JOB |

Energies

Energy Value Units
SCF Done: -770.035011942 Eh
Zero-point correction 0.157115 Eh
Thermal correction to Energy 0.167332 Eh
Thermal correction to Enthalpy 0.168276 Eh
Thermal correction to Gibbs Free Energy 0.121710 Eh
Sum of electronic and zero-point Energies -769.877897 Eh
Sum of electronic and thermal Energies -769.867680 Eh
Sum of electronic and thermal Enthalpies -769.866736 Eh
Sum of electronic and thermal Free Energies -769.913302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2984 -0.2436 -1.7901 3.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3542 -54.5717 -59.7504 -0.1152 -0.9437 1.5242

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