GENERAL INFO

Title: 000008322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 N 1 O 3
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: -1277.67584915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8229 -2.7836 0.0021 5.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8235 -118.7356 -118.8187 -10.2383 -0.0014 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1277.67588398 Eh
Zero-point correction 0.186339 Eh
Thermal correction to Energy 0.200517 Eh
Thermal correction to Enthalpy 0.201462 Eh
Thermal correction to Gibbs Free Energy 0.145596 Eh
Sum of electronic and zero-point Energies -1277.489545 Eh
Sum of electronic and thermal Energies -1277.475366 Eh
Sum of electronic and thermal Enthalpies -1277.474422 Eh
Sum of electronic and thermal Free Energies -1277.530288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2424 1.8797 0.0021 5.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6032 -113.2360 -118.8196 -15.9775 -0.0004 -0.0068

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