GENERAL INFO

Title: 000095426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1818.16762727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3216 0.1731 1.2387 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4436 -135.2378 -146.8086 -4.6181 -14.7163 -2.3321

JOB |

Energies

Energy Value Units
SCF Done: -1818.16756009 Eh
Zero-point correction 0.290133 Eh
Thermal correction to Energy 0.312464 Eh
Thermal correction to Enthalpy 0.313408 Eh
Thermal correction to Gibbs Free Energy 0.234467 Eh
Sum of electronic and zero-point Energies -1817.877427 Eh
Sum of electronic and thermal Energies -1817.855096 Eh
Sum of electronic and thermal Enthalpies -1817.854152 Eh
Sum of electronic and thermal Free Energies -1817.933093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5989 -0.6380 0.5890 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8269 -137.3944 -137.3028 -11.8415 7.0363 2.8352

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