GENERAL INFO

Title: 000037129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 N 1 O 4
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: -1931.15203646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9533 -3.7959 0.8422 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8850 -136.9170 -155.1474 -7.4233 2.2994 -4.4672

JOB |

Energies

Energy Value Units
SCF Done: -1931.15200974 Eh
Zero-point correction 0.285627 Eh
Thermal correction to Energy 0.307978 Eh
Thermal correction to Enthalpy 0.308922 Eh
Thermal correction to Gibbs Free Energy 0.231199 Eh
Sum of electronic and zero-point Energies -1930.866383 Eh
Sum of electronic and thermal Energies -1930.844032 Eh
Sum of electronic and thermal Enthalpies -1930.843087 Eh
Sum of electronic and thermal Free Energies -1930.920810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6459 4.1230 0.6751 5.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4884 -135.9608 -155.5969 -8.0021 -1.7457 3.4709

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