GENERAL INFO

Title: 000267340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.62737734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4306 1.7507 0.3723 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8449 -99.3791 -108.4968 7.6474 1.6506 -2.6212

JOB |

Energies

Energy Value Units
SCF Done: -1149.62738376 Eh
Zero-point correction 0.208552 Eh
Thermal correction to Energy 0.223015 Eh
Thermal correction to Enthalpy 0.223959 Eh
Thermal correction to Gibbs Free Energy 0.165001 Eh
Sum of electronic and zero-point Energies -1149.418832 Eh
Sum of electronic and thermal Energies -1149.404369 Eh
Sum of electronic and thermal Enthalpies -1149.403424 Eh
Sum of electronic and thermal Free Energies -1149.462382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3900 1.8053 0.3745 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5732 -98.7648 -108.4771 8.2630 1.9630 -2.4567

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