GENERAL INFO

Title: 000002408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 2 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: -1374.35105245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4020 1.0629 0.2059 4.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6307 -119.1716 -139.6706 -7.9443 -4.0981 -2.0134

JOB |

Energies

Energy Value Units
SCF Done: -1374.35108616 Eh
Zero-point correction 0.261234 Eh
Thermal correction to Energy 0.279048 Eh
Thermal correction to Enthalpy 0.279992 Eh
Thermal correction to Gibbs Free Energy 0.215007 Eh
Sum of electronic and zero-point Energies -1374.089853 Eh
Sum of electronic and thermal Energies -1374.072038 Eh
Sum of electronic and thermal Enthalpies -1374.071094 Eh
Sum of electronic and thermal Free Energies -1374.136079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4502 0.7994 -0.3175 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8437 -119.9898 -139.6692 9.0000 -4.5222 1.2747

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