GENERAL INFO

Title: 000149189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84259
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: -1279.98845276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9488 -0.7228 -0.5054 2.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9787 -118.2247 -118.3709 22.6647 -6.7366 -2.6747

JOB |

Energies

Energy Value Units
SCF Done: -1279.98849748 Eh
Zero-point correction 0.227266 Eh
Thermal correction to Energy 0.244984 Eh
Thermal correction to Enthalpy 0.245928 Eh
Thermal correction to Gibbs Free Energy 0.179103 Eh
Sum of electronic and zero-point Energies -1279.761231 Eh
Sum of electronic and thermal Energies -1279.743514 Eh
Sum of electronic and thermal Enthalpies -1279.742570 Eh
Sum of electronic and thermal Free Energies -1279.809394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9097 -0.7279 0.6310 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8731 -113.8269 -119.3795 -24.8367 -1.3786 2.7822

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