GENERAL INFO

Title: 000177085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -958.117517668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1001 -1.1316 -3.1486 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5324 -70.6193 -78.5930 -3.5594 -9.7174 -3.1188

JOB |

Energies

Energy Value Units
SCF Done: -958.117510407 Eh
Zero-point correction 0.157191 Eh
Thermal correction to Energy 0.168073 Eh
Thermal correction to Enthalpy 0.169017 Eh
Thermal correction to Gibbs Free Energy 0.118011 Eh
Sum of electronic and zero-point Energies -957.960320 Eh
Sum of electronic and thermal Energies -957.949438 Eh
Sum of electronic and thermal Enthalpies -957.948494 Eh
Sum of electronic and thermal Free Energies -957.999499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0256 1.0098 -3.2605 4.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4940 -70.4094 -79.5546 -2.5545 8.2112 2.9468

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