GENERAL INFO

Title: 000236233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.989107043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2047 -0.1546 3.8853 4.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3627 -73.3294 -70.1877 2.5643 8.2062 4.5246

JOB |

Energies

Energy Value Units
SCF Done: -882.989117186 Eh
Zero-point correction 0.153234 Eh
Thermal correction to Energy 0.164018 Eh
Thermal correction to Enthalpy 0.164962 Eh
Thermal correction to Gibbs Free Energy 0.114375 Eh
Sum of electronic and zero-point Energies -882.835883 Eh
Sum of electronic and thermal Energies -882.825100 Eh
Sum of electronic and thermal Enthalpies -882.824155 Eh
Sum of electronic and thermal Free Energies -882.874742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3503 -2.3152 -3.0160 4.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3391 -75.1500 -67.2139 2.8602 7.1080 1.6995

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