GENERAL INFO

Title: 000120949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2 O 1
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: -1183.82988506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9194 -5.7024 0.3827 7.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3014 -115.0846 -111.9623 -10.8030 2.3802 0.1573

JOB |

Energies

Energy Value Units
SCF Done: -1183.82989105 Eh
Zero-point correction 0.217461 Eh
Thermal correction to Energy 0.232189 Eh
Thermal correction to Enthalpy 0.233133 Eh
Thermal correction to Gibbs Free Energy 0.172261 Eh
Sum of electronic and zero-point Energies -1183.612430 Eh
Sum of electronic and thermal Energies -1183.597702 Eh
Sum of electronic and thermal Enthalpies -1183.596758 Eh
Sum of electronic and thermal Free Energies -1183.657630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9711 -5.5633 1.0959 7.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9674 -112.3452 -112.2051 -10.3592 3.7804 0.5401

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