GENERAL INFO

Title: 000222458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClO2
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: -1153.20661065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0202 1.0051 2.8295 4.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8688 -108.1414 -109.6658 -5.3138 -13.8152 1.4935

JOB |

Energies

Energy Value Units
SCF Done: -1153.20655390 Eh
Zero-point correction 0.277636 Eh
Thermal correction to Energy 0.294094 Eh
Thermal correction to Enthalpy 0.295038 Eh
Thermal correction to Gibbs Free Energy 0.229495 Eh
Sum of electronic and zero-point Energies -1152.928918 Eh
Sum of electronic and thermal Energies -1152.912460 Eh
Sum of electronic and thermal Enthalpies -1152.911515 Eh
Sum of electronic and thermal Free Energies -1152.977059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2331 2.7715 -0.0373 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0640 -105.3047 -109.4166 12.4962 -0.3224 0.1494

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