GENERAL INFO

Title: 000295097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1169.02923028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0430 2.0685 1.2161 2.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2974 -113.8508 -117.6210 9.8495 -2.8930 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1169.02918143 Eh
Zero-point correction 0.250772 Eh
Thermal correction to Energy 0.267055 Eh
Thermal correction to Enthalpy 0.267999 Eh
Thermal correction to Gibbs Free Energy 0.205107 Eh
Sum of electronic and zero-point Energies -1168.778409 Eh
Sum of electronic and thermal Energies -1168.762126 Eh
Sum of electronic and thermal Enthalpies -1168.761182 Eh
Sum of electronic and thermal Free Energies -1168.824075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2947 2.0344 1.2389 2.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0997 -112.1314 -117.5997 12.1999 -2.4330 -0.5686

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