GENERAL INFO

Title: 000295102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185726
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: -1169.03540595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3804 -2.1175 1.2114 2.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9671 -113.4025 -117.0081 -9.4915 -4.1164 0.1100

JOB |

Energies

Energy Value Units
SCF Done: -1169.03537106 Eh
Zero-point correction 0.249328 Eh
Thermal correction to Energy 0.266281 Eh
Thermal correction to Enthalpy 0.267225 Eh
Thermal correction to Gibbs Free Energy 0.202301 Eh
Sum of electronic and zero-point Energies -1168.786043 Eh
Sum of electronic and thermal Energies -1168.769090 Eh
Sum of electronic and thermal Enthalpies -1168.768146 Eh
Sum of electronic and thermal Free Energies -1168.833070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 2.0791 1.3147 2.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6871 -112.3965 -116.9211 -11.6081 3.3921 -0.5061

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