GENERAL INFO

Title: 000277037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174328
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: -1244.13513297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -2.1022 -0.9904 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6370 -118.0732 -122.7795 -17.5542 -6.8783 2.1249

JOB |

Energies

Energy Value Units
SCF Done: -1244.13518049 Eh
Zero-point correction 0.252486 Eh
Thermal correction to Energy 0.270150 Eh
Thermal correction to Enthalpy 0.271094 Eh
Thermal correction to Gibbs Free Energy 0.204642 Eh
Sum of electronic and zero-point Energies -1243.882694 Eh
Sum of electronic and thermal Energies -1243.865031 Eh
Sum of electronic and thermal Enthalpies -1243.864087 Eh
Sum of electronic and thermal Free Energies -1243.930538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 2.3221 0.0238 2.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2123 -116.9746 -123.6053 20.4301 0.0101 -0.0125

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