GENERAL INFO

Title: 000208660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1228.36265739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9227 0.1361 0.8524 2.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1580 -123.6944 -116.1260 -8.2281 2.8663 -2.4990

JOB |

Energies

Energy Value Units
SCF Done: -1228.36264851 Eh
Zero-point correction 0.277939 Eh
Thermal correction to Energy 0.296986 Eh
Thermal correction to Enthalpy 0.297930 Eh
Thermal correction to Gibbs Free Energy 0.228677 Eh
Sum of electronic and zero-point Energies -1228.084710 Eh
Sum of electronic and thermal Energies -1228.065663 Eh
Sum of electronic and thermal Enthalpies -1228.064718 Eh
Sum of electronic and thermal Free Energies -1228.133971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9325 -0.2020 -0.8157 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2842 -123.1282 -115.9350 9.3434 -3.2728 -2.5202

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