GENERAL INFO

Title: 000208659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1189.11823691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9696 -3.0032 1.5400 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6631 -116.2291 -108.3551 4.7356 1.4510 -1.1214

JOB |

Energies

Energy Value Units
SCF Done: -1189.11819324 Eh
Zero-point correction 0.250222 Eh
Thermal correction to Energy 0.268160 Eh
Thermal correction to Enthalpy 0.269104 Eh
Thermal correction to Gibbs Free Energy 0.200714 Eh
Sum of electronic and zero-point Energies -1188.867971 Eh
Sum of electronic and thermal Energies -1188.850033 Eh
Sum of electronic and thermal Enthalpies -1188.849089 Eh
Sum of electronic and thermal Free Energies -1188.917479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 -3.2759 -0.9063 3.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2053 -114.5536 -109.0203 -4.2629 2.4274 2.9330

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