GENERAL INFO

Title: 000143099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75871
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: -1190.29956892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8709 -1.0145 -1.2170 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4412 -94.3623 -113.9903 -5.1267 1.2525 1.0058

JOB |

Energies

Energy Value Units
SCF Done: -1190.29954139 Eh
Zero-point correction 0.272398 Eh
Thermal correction to Energy 0.291306 Eh
Thermal correction to Enthalpy 0.292250 Eh
Thermal correction to Gibbs Free Energy 0.222587 Eh
Sum of electronic and zero-point Energies -1190.027143 Eh
Sum of electronic and thermal Energies -1190.008235 Eh
Sum of electronic and thermal Enthalpies -1190.007291 Eh
Sum of electronic and thermal Free Energies -1190.076954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8908 -0.6856 -1.3869 3.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5450 -94.8569 -112.9061 -4.7689 1.0418 4.2982

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