GENERAL INFO

Title: 000030860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 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: -1410.31452126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 -1.5894 2.3539 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9690 -125.7256 -134.4856 -13.7938 -1.2345 1.9245

JOB |

Energies

Energy Value Units
SCF Done: -1410.31453612 Eh
Zero-point correction 0.238247 Eh
Thermal correction to Energy 0.256140 Eh
Thermal correction to Enthalpy 0.257085 Eh
Thermal correction to Gibbs Free Energy 0.190349 Eh
Sum of electronic and zero-point Energies -1410.076290 Eh
Sum of electronic and thermal Energies -1410.058396 Eh
Sum of electronic and thermal Enthalpies -1410.057451 Eh
Sum of electronic and thermal Free Energies -1410.124187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1222 -0.8189 -2.5743 3.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1111 -127.0076 -135.4995 15.1659 4.1895 -0.6154

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