GENERAL INFO

Title: 000291674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO3
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: -1223.56590994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7418 4.2081 0.2403 4.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7560 -112.5661 -113.1887 0.4287 0.3336 -0.0873

JOB |

Energies

Energy Value Units
SCF Done: -1223.56582015 Eh
Zero-point correction 0.191331 Eh
Thermal correction to Energy 0.205521 Eh
Thermal correction to Enthalpy 0.206465 Eh
Thermal correction to Gibbs Free Energy 0.149298 Eh
Sum of electronic and zero-point Energies -1223.374489 Eh
Sum of electronic and thermal Energies -1223.360299 Eh
Sum of electronic and thermal Enthalpies -1223.359355 Eh
Sum of electronic and thermal Free Energies -1223.416522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1642 4.0142 0.0088 4.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3553 -110.3382 -113.1805 -0.8162 0.0228 -0.0082

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