GENERAL INFO

Title: 000113411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1229.54178127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6461 0.9546 1.9735 4.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5013 -118.3457 -117.0717 -10.7082 1.7242 4.8885

JOB |

Energies

Energy Value Units
SCF Done: -1229.54173814 Eh
Zero-point correction 0.300008 Eh
Thermal correction to Energy 0.320331 Eh
Thermal correction to Enthalpy 0.321275 Eh
Thermal correction to Gibbs Free Energy 0.247195 Eh
Sum of electronic and zero-point Energies -1229.241730 Eh
Sum of electronic and thermal Energies -1229.221408 Eh
Sum of electronic and thermal Enthalpies -1229.220463 Eh
Sum of electronic and thermal Free Energies -1229.294544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7782 -1.0093 -1.6747 4.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6806 -115.0363 -119.1817 10.6996 -2.8637 4.9978

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