GENERAL INFO

Title: 000022237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 1
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: -1074.46836829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8754 4.8518 -0.5211 5.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4774 -102.4523 -101.3306 -7.0050 1.9645 1.0177

JOB |

Energies

Energy Value Units
SCF Done: -1074.46837928 Eh
Zero-point correction 0.204722 Eh
Thermal correction to Energy 0.218960 Eh
Thermal correction to Enthalpy 0.219904 Eh
Thermal correction to Gibbs Free Energy 0.161455 Eh
Sum of electronic and zero-point Energies -1074.263657 Eh
Sum of electronic and thermal Energies -1074.249419 Eh
Sum of electronic and thermal Enthalpies -1074.248475 Eh
Sum of electronic and thermal Free Energies -1074.306925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2712 4.5881 -1.0576 5.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9871 -99.4189 -101.8363 -7.7475 2.0336 1.3045

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