GENERAL INFO

Title: 000229314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO2
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: -1168.07456825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4873 -4.8595 0.7377 4.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6702 -99.3046 -113.6286 -14.3594 -9.9247 0.8579

JOB |

Energies

Energy Value Units
SCF Done: -1168.07457595 Eh
Zero-point correction 0.242187 Eh
Thermal correction to Energy 0.259049 Eh
Thermal correction to Enthalpy 0.259994 Eh
Thermal correction to Gibbs Free Energy 0.194012 Eh
Sum of electronic and zero-point Energies -1167.832389 Eh
Sum of electronic and thermal Energies -1167.815527 Eh
Sum of electronic and thermal Enthalpies -1167.814582 Eh
Sum of electronic and thermal Free Energies -1167.880564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 4.7831 -0.7842 4.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5064 -94.2667 -113.5271 13.8080 9.8127 1.6719

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