GENERAL INFO

Title: 000299011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClO2
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: -1301.86187434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8388 -5.0235 1.2391 5.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2630 -122.8879 -126.6785 -12.7654 10.7388 8.7204

JOB |

Energies

Energy Value Units
SCF Done: -1301.86186619 Eh
Zero-point correction 0.234999 Eh
Thermal correction to Energy 0.250974 Eh
Thermal correction to Enthalpy 0.251919 Eh
Thermal correction to Gibbs Free Energy 0.190394 Eh
Sum of electronic and zero-point Energies -1301.626867 Eh
Sum of electronic and thermal Energies -1301.610892 Eh
Sum of electronic and thermal Enthalpies -1301.609948 Eh
Sum of electronic and thermal Free Energies -1301.671472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 5.0116 -1.2106 5.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2031 -122.5036 -125.7102 14.5702 -10.6647 8.1773

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