GENERAL INFO

Title: 000230152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.40100195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6542 0.8150 -1.6187 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1358 -109.4222 -108.3235 -0.8581 1.9839 -1.8014

JOB |

Energies

Energy Value Units
SCF Done: -1154.40089021 Eh
Zero-point correction 0.296247 Eh
Thermal correction to Energy 0.314339 Eh
Thermal correction to Enthalpy 0.315283 Eh
Thermal correction to Gibbs Free Energy 0.246094 Eh
Sum of electronic and zero-point Energies -1154.104643 Eh
Sum of electronic and thermal Energies -1154.086551 Eh
Sum of electronic and thermal Enthalpies -1154.085607 Eh
Sum of electronic and thermal Free Energies -1154.154796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6385 1.8344 0.0462 3.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9609 -106.9626 -110.6845 1.7883 0.0161 -0.4128

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