GENERAL INFO

Title: 000183149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 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: -1410.33827504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6231 -3.7022 3.8100 5.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3915 -137.1019 -140.5181 -2.4940 2.1361 -4.4102

JOB |

Energies

Energy Value Units
SCF Done: -1410.33829380 Eh
Zero-point correction 0.243628 Eh
Thermal correction to Energy 0.264948 Eh
Thermal correction to Enthalpy 0.265892 Eh
Thermal correction to Gibbs Free Energy 0.191264 Eh
Sum of electronic and zero-point Energies -1410.094666 Eh
Sum of electronic and thermal Energies -1410.073346 Eh
Sum of electronic and thermal Enthalpies -1410.072402 Eh
Sum of electronic and thermal Free Energies -1410.147030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7139 -2.1969 -4.8055 5.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3938 -141.0296 -138.0368 1.3723 5.0282 3.5418

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