GENERAL INFO

Title: 000181233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 1 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: -1283.17377809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5376 -6.0260 0.0333 6.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3443 -105.1460 -131.8350 7.3016 5.4047 2.9172

JOB |

Energies

Energy Value Units
SCF Done: -1283.17374501 Eh
Zero-point correction 0.267658 Eh
Thermal correction to Energy 0.284869 Eh
Thermal correction to Enthalpy 0.285813 Eh
Thermal correction to Gibbs Free Energy 0.221059 Eh
Sum of electronic and zero-point Energies -1282.906087 Eh
Sum of electronic and thermal Energies -1282.888876 Eh
Sum of electronic and thermal Enthalpies -1282.887932 Eh
Sum of electronic and thermal Free Energies -1282.952686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1658 6.0904 -0.9850 6.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1432 -105.8330 -131.4277 -8.4160 -3.6211 -1.2977

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