GENERAL INFO

Title: 000271876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.66814038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8166 -0.8112 -0.2434 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2416 -87.2137 -100.2127 -2.1001 7.4211 -8.2283

JOB |

Energies

Energy Value Units
SCF Done: -1075.66807134 Eh
Zero-point correction 0.226801 Eh
Thermal correction to Energy 0.241829 Eh
Thermal correction to Enthalpy 0.242773 Eh
Thermal correction to Gibbs Free Energy 0.180182 Eh
Sum of electronic and zero-point Energies -1075.441270 Eh
Sum of electronic and thermal Energies -1075.426242 Eh
Sum of electronic and thermal Enthalpies -1075.425298 Eh
Sum of electronic and thermal Free Energies -1075.487889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8653 0.5854 0.0375 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9112 -88.2779 -98.7017 2.9997 -7.3466 -8.4162

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