GENERAL INFO

Title: 000063645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 1 N 3 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: -1584.06650805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6420 0.7359 1.7972 2.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7238 -173.1156 -164.7292 -10.4676 -2.7376 7.3375

JOB |

Energies

Energy Value Units
SCF Done: -1584.06648513 Eh
Zero-point correction 0.332140 Eh
Thermal correction to Energy 0.354120 Eh
Thermal correction to Enthalpy 0.355065 Eh
Thermal correction to Gibbs Free Energy 0.278327 Eh
Sum of electronic and zero-point Energies -1583.734345 Eh
Sum of electronic and thermal Energies -1583.712365 Eh
Sum of electronic and thermal Enthalpies -1583.711420 Eh
Sum of electronic and thermal Free Energies -1583.788158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 1.3214 -1.6406 2.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7140 -164.7935 -166.5900 13.9890 1.3972 -8.0103

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