GENERAL INFO

Title: 000268969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2
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: -1206.11731303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 -1.5419 0.0793 1.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9848 -116.4541 -111.8863 -0.4254 -0.4155 2.7505

JOB |

Energies

Energy Value Units
SCF Done: -1206.11729850 Eh
Zero-point correction 0.246990 Eh
Thermal correction to Energy 0.264435 Eh
Thermal correction to Enthalpy 0.265379 Eh
Thermal correction to Gibbs Free Energy 0.198731 Eh
Sum of electronic and zero-point Energies -1205.870308 Eh
Sum of electronic and thermal Energies -1205.852863 Eh
Sum of electronic and thermal Enthalpies -1205.851919 Eh
Sum of electronic and thermal Free Energies -1205.918567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0784 -1.5113 0.3200 1.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9752 -116.8575 -110.8374 0.9357 -0.2233 -1.2909

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