GENERAL INFO

Title: 000005308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1223.14962752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3911 0.6196 -0.8726 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6679 -115.4640 -116.9069 11.2018 -10.1639 -6.9226

JOB |

Energies

Energy Value Units
SCF Done: -1223.14963441 Eh
Zero-point correction 0.244093 Eh
Thermal correction to Energy 0.261128 Eh
Thermal correction to Enthalpy 0.262073 Eh
Thermal correction to Gibbs Free Energy 0.197972 Eh
Sum of electronic and zero-point Energies -1222.905542 Eh
Sum of electronic and thermal Energies -1222.888506 Eh
Sum of electronic and thermal Enthalpies -1222.887562 Eh
Sum of electronic and thermal Free Energies -1222.951662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4959 -0.7937 0.0036 2.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5913 -105.8888 -123.1384 14.6390 -0.0014 0.0649

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