GENERAL INFO

Title: 000292959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.15926769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8045 0.6280 0.2925 11.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6174 -118.3432 -112.2281 -1.1717 0.1640 -2.2783

JOB |

Energies

Energy Value Units
SCF Done: -1244.15931615 Eh
Zero-point correction 0.251477 Eh
Thermal correction to Energy 0.269982 Eh
Thermal correction to Enthalpy 0.270926 Eh
Thermal correction to Gibbs Free Energy 0.204093 Eh
Sum of electronic and zero-point Energies -1243.907839 Eh
Sum of electronic and thermal Energies -1243.889335 Eh
Sum of electronic and thermal Enthalpies -1243.888390 Eh
Sum of electronic and thermal Free Energies -1243.955223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8151 -0.4757 -0.0622 11.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5378 -119.1909 -111.5546 -3.1257 1.3931 0.8611

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