GENERAL INFO

Title: 000182660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 O 2
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: -1150.81713554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2021 0.0733 -2.6778 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2363 -100.1336 -112.8085 -16.5344 -12.6277 -1.0144

JOB |

Energies

Energy Value Units
SCF Done: -1150.81712250 Eh
Zero-point correction 0.231359 Eh
Thermal correction to Energy 0.247347 Eh
Thermal correction to Enthalpy 0.248291 Eh
Thermal correction to Gibbs Free Energy 0.186130 Eh
Sum of electronic and zero-point Energies -1150.585763 Eh
Sum of electronic and thermal Energies -1150.569775 Eh
Sum of electronic and thermal Enthalpies -1150.568831 Eh
Sum of electronic and thermal Free Energies -1150.630993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3131 -0.4032 2.5076 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9674 -100.7476 -110.9682 14.4262 14.4369 1.1306

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