GENERAL INFO

Title: 000063834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 1 N 3 O 2
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: -1581.87078955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4013 0.8839 0.1598 6.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5383 -153.4106 -161.1330 -9.5159 3.0902 -1.0485

JOB |

Energies

Energy Value Units
SCF Done: -1581.87082501 Eh
Zero-point correction 0.298953 Eh
Thermal correction to Energy 0.320902 Eh
Thermal correction to Enthalpy 0.321846 Eh
Thermal correction to Gibbs Free Energy 0.244619 Eh
Sum of electronic and zero-point Energies -1581.571872 Eh
Sum of electronic and thermal Energies -1581.549923 Eh
Sum of electronic and thermal Enthalpies -1581.548979 Eh
Sum of electronic and thermal Free Energies -1581.626206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4103 -0.8281 -0.0775 6.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4989 -153.0844 -161.1073 8.9091 -3.6618 -1.1124

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