GENERAL INFO

Title: 000097738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62481
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: -770.016653629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4265 -2.0685 -0.1293 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3995 -54.4301 -55.4414 -4.6477 1.9864 -1.2027

JOB |

Energies

Energy Value Units
SCF Done: -770.016682824 Eh
Zero-point correction 0.161910 Eh
Thermal correction to Energy 0.170049 Eh
Thermal correction to Enthalpy 0.170994 Eh
Thermal correction to Gibbs Free Energy 0.128486 Eh
Sum of electronic and zero-point Energies -769.854773 Eh
Sum of electronic and thermal Energies -769.846633 Eh
Sum of electronic and thermal Enthalpies -769.845689 Eh
Sum of electronic and thermal Free Energies -769.888197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4228 2.0419 -0.3898 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9050 -54.2946 -55.3262 -3.7053 -1.3903 1.5966

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