GENERAL INFO

Title: 000054306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1221.87874696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6083 1.8424 3.0622 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1170 -104.2216 -119.6378 -2.0850 -9.0472 -1.9327

JOB |

Energies

Energy Value Units
SCF Done: -1221.87877164 Eh
Zero-point correction 0.222665 Eh
Thermal correction to Energy 0.238127 Eh
Thermal correction to Enthalpy 0.239071 Eh
Thermal correction to Gibbs Free Energy 0.177864 Eh
Sum of electronic and zero-point Energies -1221.656106 Eh
Sum of electronic and thermal Energies -1221.640645 Eh
Sum of electronic and thermal Enthalpies -1221.639701 Eh
Sum of electronic and thermal Free Energies -1221.700908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2851 2.2660 3.2413 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3291 -104.5733 -120.5507 -5.8953 -10.8598 -2.7946

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