GENERAL INFO

Title: 000251932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO
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: -1035.22562887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7653 0.4663 -0.3301 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9346 -92.6009 -94.3850 -8.6033 1.1405 -1.0701

JOB |

Energies

Energy Value Units
SCF Done: -1035.22562666 Eh
Zero-point correction 0.178932 Eh
Thermal correction to Energy 0.190669 Eh
Thermal correction to Enthalpy 0.191613 Eh
Thermal correction to Gibbs Free Energy 0.140787 Eh
Sum of electronic and zero-point Energies -1035.046694 Eh
Sum of electronic and thermal Energies -1035.034958 Eh
Sum of electronic and thermal Enthalpies -1035.034014 Eh
Sum of electronic and thermal Free Energies -1035.084840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6761 -0.7324 0.3124 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1388 -90.0120 -94.4852 8.7758 -0.6598 -1.1009

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