GENERAL INFO

Title: 000020374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -845.155896815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7475 -1.9665 -0.1925 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6852 -61.7043 -59.5783 -10.2693 0.3324 1.0126

JOB |

Energies

Energy Value Units
SCF Done: -845.155880626 Eh
Zero-point correction 0.162727 Eh
Thermal correction to Energy 0.173001 Eh
Thermal correction to Enthalpy 0.173945 Eh
Thermal correction to Gibbs Free Energy 0.126001 Eh
Sum of electronic and zero-point Energies -844.993153 Eh
Sum of electronic and thermal Energies -844.982880 Eh
Sum of electronic and thermal Enthalpies -844.981936 Eh
Sum of electronic and thermal Free Energies -845.029880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8998 1.9098 0.0773 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5011 -59.7624 -59.7373 8.9240 -1.1552 1.3362

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