GENERAL INFO

Title: 000220314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.329649018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1644 3.4496 -0.4203 4.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4765 -73.9391 -87.7633 -2.7877 0.3842 -1.5593

JOB |

Energies

Energy Value Units
SCF Done: -997.329668499 Eh
Zero-point correction 0.184232 Eh
Thermal correction to Energy 0.196754 Eh
Thermal correction to Enthalpy 0.197699 Eh
Thermal correction to Gibbs Free Energy 0.143747 Eh
Sum of electronic and zero-point Energies -997.145437 Eh
Sum of electronic and thermal Energies -997.132914 Eh
Sum of electronic and thermal Enthalpies -997.131970 Eh
Sum of electronic and thermal Free Energies -997.185921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2018 -3.4517 0.0006 4.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0081 -74.1757 -87.9315 4.7825 -0.0654 0.0677

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