GENERAL INFO

Title: 000180419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1075.86926263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 -0.2932 -0.0357 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5545 -97.7606 -101.2697 -2.6812 -9.4639 0.9555

JOB |

Energies

Energy Value Units
SCF Done: -1075.86921369 Eh
Zero-point correction 0.239805 Eh
Thermal correction to Energy 0.255790 Eh
Thermal correction to Enthalpy 0.256734 Eh
Thermal correction to Gibbs Free Energy 0.194857 Eh
Sum of electronic and zero-point Energies -1075.629409 Eh
Sum of electronic and thermal Energies -1075.613424 Eh
Sum of electronic and thermal Enthalpies -1075.612479 Eh
Sum of electronic and thermal Free Energies -1075.674357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4056 -0.4354 0.0039 2.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5752 -97.5294 -98.2816 11.9484 0.0677 -0.0322

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