GENERAL INFO

Title: 000051722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 1 O 3
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: -1586.90996771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 0.0280 -0.6405 0.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0814 -158.4700 -166.9372 2.9613 4.8627 14.5063

JOB |

Energies

Energy Value Units
SCF Done: -1586.90993843 Eh
Zero-point correction 0.321178 Eh
Thermal correction to Energy 0.344053 Eh
Thermal correction to Enthalpy 0.344997 Eh
Thermal correction to Gibbs Free Energy 0.266331 Eh
Sum of electronic and zero-point Energies -1586.588760 Eh
Sum of electronic and thermal Energies -1586.565886 Eh
Sum of electronic and thermal Enthalpies -1586.564942 Eh
Sum of electronic and thermal Free Energies -1586.643608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0405 0.3873 0.5088 0.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9944 -174.8364 -150.8687 -1.9962 4.7820 -9.6458

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