GENERAL INFO

Title: 000288050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClN2O2
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: -1450.48665671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9879 -5.7533 -0.1467 6.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3812 -132.9086 -151.4182 -10.1236 0.8526 0.1857

JOB |

Energies

Energy Value Units
SCF Done: -1450.48657035 Eh
Zero-point correction 0.272075 Eh
Thermal correction to Energy 0.291800 Eh
Thermal correction to Enthalpy 0.292744 Eh
Thermal correction to Gibbs Free Energy 0.219488 Eh
Sum of electronic and zero-point Energies -1450.214495 Eh
Sum of electronic and thermal Energies -1450.194771 Eh
Sum of electronic and thermal Enthalpies -1450.193827 Eh
Sum of electronic and thermal Free Energies -1450.267082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3058 5.9474 -0.0034 6.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4169 -127.9816 -151.4544 10.0839 0.1034 0.0991

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