GENERAL INFO

Title: 000085786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -884.422326373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8697 -1.3388 -1.8139 2.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9739 -70.6115 -67.7279 6.6717 -1.3820 1.1837

JOB |

Energies

Energy Value Units
SCF Done: -884.422316521 Eh
Zero-point correction 0.189859 Eh
Thermal correction to Energy 0.202730 Eh
Thermal correction to Enthalpy 0.203674 Eh
Thermal correction to Gibbs Free Energy 0.148193 Eh
Sum of electronic and zero-point Energies -884.232457 Eh
Sum of electronic and thermal Energies -884.219586 Eh
Sum of electronic and thermal Enthalpies -884.218642 Eh
Sum of electronic and thermal Free Energies -884.274124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1063 -1.0854 1.8538 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0673 -71.9632 -67.4847 -5.6128 -1.4427 -0.4908

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