GENERAL INFO

Title: 000225928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO3
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: -994.048733283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2057 -2.4774 0.0125 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4027 -67.3973 -77.8673 -15.9311 -0.2642 -0.0813

JOB |

Energies

Energy Value Units
SCF Done: -994.048716254 Eh
Zero-point correction 0.133046 Eh
Thermal correction to Energy 0.144647 Eh
Thermal correction to Enthalpy 0.145591 Eh
Thermal correction to Gibbs Free Energy 0.094572 Eh
Sum of electronic and zero-point Energies -993.915670 Eh
Sum of electronic and thermal Energies -993.904069 Eh
Sum of electronic and thermal Enthalpies -993.903125 Eh
Sum of electronic and thermal Free Energies -993.954144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0428 3.1490 0.0051 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0100 -56.7056 -77.8611 6.5250 0.0078 0.0029

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