GENERAL INFO

Title: 000080406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -997.402371946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2484 1.5114 0.9271 3.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3364 -79.7992 -84.3378 2.7988 0.3534 -5.5957

JOB |

Energies

Energy Value Units
SCF Done: -997.402351720 Eh
Zero-point correction 0.185363 Eh
Thermal correction to Energy 0.198219 Eh
Thermal correction to Enthalpy 0.199164 Eh
Thermal correction to Gibbs Free Energy 0.145239 Eh
Sum of electronic and zero-point Energies -997.216989 Eh
Sum of electronic and thermal Energies -997.204132 Eh
Sum of electronic and thermal Enthalpies -997.203188 Eh
Sum of electronic and thermal Free Energies -997.257113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2953 1.3810 0.9652 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5922 -79.0522 -84.9423 2.2332 0.4344 -5.3062

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