GENERAL INFO

Title: 000015578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1190.28290133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4834 1.6009 -0.0694 4.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2446 -108.9280 -109.1683 8.6960 -0.5615 0.9943

JOB |

Energies

Energy Value Units
SCF Done: -1190.28287195 Eh
Zero-point correction 0.272025 Eh
Thermal correction to Energy 0.290170 Eh
Thermal correction to Enthalpy 0.291114 Eh
Thermal correction to Gibbs Free Energy 0.222940 Eh
Sum of electronic and zero-point Energies -1190.010847 Eh
Sum of electronic and thermal Energies -1189.992702 Eh
Sum of electronic and thermal Enthalpies -1189.991758 Eh
Sum of electronic and thermal Free Energies -1190.059932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4683 -1.6439 -0.0040 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6504 -109.1718 -108.9411 -8.8232 -0.0674 0.5458

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