GENERAL INFO

Title: 000089374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1280.06570973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1384 0.3349 -1.9006 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9661 -122.4997 -117.3475 0.1151 3.8844 -6.3993

JOB |

Energies

Energy Value Units
SCF Done: -1280.06574166 Eh
Zero-point correction 0.233559 Eh
Thermal correction to Energy 0.248588 Eh
Thermal correction to Enthalpy 0.249532 Eh
Thermal correction to Gibbs Free Energy 0.190051 Eh
Sum of electronic and zero-point Energies -1279.832183 Eh
Sum of electronic and thermal Energies -1279.817154 Eh
Sum of electronic and thermal Enthalpies -1279.816210 Eh
Sum of electronic and thermal Free Energies -1279.875691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1745 0.4306 -1.7798 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6679 -121.8377 -118.0270 -0.3952 4.4034 -6.6555

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