GENERAL INFO

Title: 000066018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 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: -809.058470086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9358 -0.0937 -1.7092 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8639 -61.2788 -70.1112 -1.7599 -7.6651 -0.8605

JOB |

Energies

Energy Value Units
SCF Done: -809.058467604 Eh
Zero-point correction 0.171833 Eh
Thermal correction to Energy 0.182266 Eh
Thermal correction to Enthalpy 0.183210 Eh
Thermal correction to Gibbs Free Energy 0.134953 Eh
Sum of electronic and zero-point Energies -808.886634 Eh
Sum of electronic and thermal Energies -808.876202 Eh
Sum of electronic and thermal Enthalpies -808.875258 Eh
Sum of electronic and thermal Free Energies -808.923515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 -0.0636 1.5251 3.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5411 -61.2281 -68.8606 1.5672 -6.7313 0.6788

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