GENERAL INFO

Title: 000203277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 3
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: -1152.20969316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 0.1980 0.5356 0.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7885 -110.0496 -98.3646 -0.0965 1.7114 8.8277

JOB |

Energies

Energy Value Units
SCF Done: -1152.20976094 Eh
Zero-point correction 0.268351 Eh
Thermal correction to Energy 0.286085 Eh
Thermal correction to Enthalpy 0.287029 Eh
Thermal correction to Gibbs Free Energy 0.219787 Eh
Sum of electronic and zero-point Energies -1151.941410 Eh
Sum of electronic and thermal Energies -1151.923676 Eh
Sum of electronic and thermal Enthalpies -1151.922732 Eh
Sum of electronic and thermal Free Energies -1151.989974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4442 0.0639 0.5541 0.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1293 -114.8240 -93.7034 -0.3686 -1.1591 -0.3127

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