GENERAL INFO

Title: 000233177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClO2
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: -1078.23831304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0678 -2.0702 2.4410 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3542 -96.7995 -102.9994 1.9408 -2.9848 2.2323

JOB |

Energies

Energy Value Units
SCF Done: -1078.23828761 Eh
Zero-point correction 0.282168 Eh
Thermal correction to Energy 0.299877 Eh
Thermal correction to Enthalpy 0.300821 Eh
Thermal correction to Gibbs Free Energy 0.234882 Eh
Sum of electronic and zero-point Energies -1077.956120 Eh
Sum of electronic and thermal Energies -1077.938411 Eh
Sum of electronic and thermal Enthalpies -1077.937466 Eh
Sum of electronic and thermal Free Energies -1078.003405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9754 -1.6169 -1.9334 3.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9964 -91.1926 -100.3348 -1.1996 -3.9678 1.6311

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