GENERAL INFO

Title: 000284102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO2
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: -996.178435141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2086 -2.1509 -2.1498 3.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0684 -86.4041 -85.8874 -2.4408 -6.7273 -1.7650

JOB |

Energies

Energy Value Units
SCF Done: -996.178446938 Eh
Zero-point correction 0.161636 Eh
Thermal correction to Energy 0.174413 Eh
Thermal correction to Enthalpy 0.175357 Eh
Thermal correction to Gibbs Free Energy 0.121236 Eh
Sum of electronic and zero-point Energies -996.016811 Eh
Sum of electronic and thermal Energies -996.004034 Eh
Sum of electronic and thermal Enthalpies -996.003090 Eh
Sum of electronic and thermal Free Energies -996.057211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6722 2.8409 0.8779 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6556 -87.8788 -85.2263 5.5297 4.7839 -1.7351

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