GENERAL INFO

Title: 000295079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185760
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: -1169.03057196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -2.8145 -1.6077 3.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6423 -114.0051 -113.1298 3.2455 -3.9756 2.9324

JOB |

Energies

Energy Value Units
SCF Done: -1169.03061709 Eh
Zero-point correction 0.249947 Eh
Thermal correction to Energy 0.266483 Eh
Thermal correction to Enthalpy 0.267427 Eh
Thermal correction to Gibbs Free Energy 0.204189 Eh
Sum of electronic and zero-point Energies -1168.780670 Eh
Sum of electronic and thermal Energies -1168.764134 Eh
Sum of electronic and thermal Enthalpies -1168.763190 Eh
Sum of electronic and thermal Free Energies -1168.826428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4166 2.8687 1.3677 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1922 -112.1070 -117.5463 -2.3203 2.6228 -0.2026

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