GENERAL INFO

Title: 000261515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClO2
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: -995.007975628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0632 0.0686 -0.5459 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7914 -93.9862 -80.5633 -9.5809 -0.9200 -1.6429

JOB |

Energies

Energy Value Units
SCF Done: -995.007955558 Eh
Zero-point correction 0.143212 Eh
Thermal correction to Energy 0.153741 Eh
Thermal correction to Enthalpy 0.154685 Eh
Thermal correction to Gibbs Free Energy 0.106108 Eh
Sum of electronic and zero-point Energies -994.864743 Eh
Sum of electronic and thermal Energies -994.854215 Eh
Sum of electronic and thermal Enthalpies -994.853271 Eh
Sum of electronic and thermal Free Energies -994.901847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0503 -0.3054 0.5596 4.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6788 -92.8205 -80.5781 10.5282 0.8036 -1.6728

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