GENERAL INFO

Title: 000187471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 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: -1319.09864238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3552 2.3110 -1.0730 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4330 -119.3270 -130.0371 4.5726 -2.6628 -9.5750

JOB |

Energies

Energy Value Units
SCF Done: -1319.09859722 Eh
Zero-point correction 0.244968 Eh
Thermal correction to Energy 0.261281 Eh
Thermal correction to Enthalpy 0.262225 Eh
Thermal correction to Gibbs Free Energy 0.199489 Eh
Sum of electronic and zero-point Energies -1318.853630 Eh
Sum of electronic and thermal Energies -1318.837316 Eh
Sum of electronic and thermal Enthalpies -1318.836372 Eh
Sum of electronic and thermal Free Energies -1318.899109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5006 2.4018 -0.1125 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2348 -112.9788 -135.6422 -2.8478 0.0599 -0.0184

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