GENERAL INFO

Title: 000270677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.89890865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4085 -3.9231 0.0010 6.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2042 -101.2395 -117.0538 -13.0758 0.0043 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1183.89893612 Eh
Zero-point correction 0.218011 Eh
Thermal correction to Energy 0.233152 Eh
Thermal correction to Enthalpy 0.234096 Eh
Thermal correction to Gibbs Free Energy 0.174962 Eh
Sum of electronic and zero-point Energies -1183.680925 Eh
Sum of electronic and thermal Energies -1183.665784 Eh
Sum of electronic and thermal Enthalpies -1183.664840 Eh
Sum of electronic and thermal Free Energies -1183.723974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5318 3.7472 -0.0010 6.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0441 -101.5216 -117.0541 14.3235 -0.0041 -0.0036

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