GENERAL INFO

Title: 000258828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O2
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: -1412.43271375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7495 1.4318 0.0590 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3408 -133.6686 -147.0023 21.3237 -0.0113 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1412.43270366 Eh
Zero-point correction 0.266962 Eh
Thermal correction to Energy 0.286193 Eh
Thermal correction to Enthalpy 0.287137 Eh
Thermal correction to Gibbs Free Energy 0.214949 Eh
Sum of electronic and zero-point Energies -1412.165742 Eh
Sum of electronic and thermal Energies -1412.146511 Eh
Sum of electronic and thermal Enthalpies -1412.145567 Eh
Sum of electronic and thermal Free Energies -1412.217754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7832 1.3661 -0.0126 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6580 -132.4247 -147.0028 -20.7784 0.0347 -0.0472

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