GENERAL INFO

Title: 000086522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1319.32158452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4402 2.3182 -0.3755 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1124 -120.4458 -136.0195 -3.9428 -3.0611 -2.4832

JOB |

Energies

Energy Value Units
SCF Done: -1319.32161207 Eh
Zero-point correction 0.260802 Eh
Thermal correction to Energy 0.277477 Eh
Thermal correction to Enthalpy 0.278421 Eh
Thermal correction to Gibbs Free Energy 0.215715 Eh
Sum of electronic and zero-point Energies -1319.060810 Eh
Sum of electronic and thermal Energies -1319.044135 Eh
Sum of electronic and thermal Enthalpies -1319.043191 Eh
Sum of electronic and thermal Free Energies -1319.105897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6120 1.6032 1.1766 5.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1951 -122.9819 -131.9468 5.6609 -2.1392 7.4085

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