GENERAL INFO

Title: 000063972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 Cl 1 N 5 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: -1694.52255058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2375 0.9535 1.0408 1.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7309 -178.6007 -182.0903 -1.0794 -10.4256 -0.5332

JOB |

Energies

Energy Value Units
SCF Done: -1694.52249181 Eh
Zero-point correction 0.358371 Eh
Thermal correction to Energy 0.384039 Eh
Thermal correction to Enthalpy 0.384983 Eh
Thermal correction to Gibbs Free Energy 0.299262 Eh
Sum of electronic and zero-point Energies -1694.164121 Eh
Sum of electronic and thermal Energies -1694.138453 Eh
Sum of electronic and thermal Enthalpies -1694.137509 Eh
Sum of electronic and thermal Free Energies -1694.223230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -1.0061 0.8550 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4184 -162.8052 -183.0217 -15.0815 7.1133 -4.5234

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