GENERAL INFO

Title: 000081599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 3
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: -1033.28821926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5270 -2.9352 -0.3126 3.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5570 -74.6150 -89.1924 5.8513 -5.1580 -0.6638

JOB |

Energies

Energy Value Units
SCF Done: -1033.28821546 Eh
Zero-point correction 0.162403 Eh
Thermal correction to Energy 0.174826 Eh
Thermal correction to Enthalpy 0.175770 Eh
Thermal correction to Gibbs Free Energy 0.121045 Eh
Sum of electronic and zero-point Energies -1033.125812 Eh
Sum of electronic and thermal Energies -1033.113389 Eh
Sum of electronic and thermal Enthalpies -1033.112445 Eh
Sum of electronic and thermal Free Energies -1033.167170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7387 2.4852 -1.1923 3.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1498 -73.1374 -88.1531 5.8868 4.5608 -2.5036

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