GENERAL INFO

Title: 000096149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 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: -1872.16438806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8188 -155.6742 -132.3127 10.9578 -1.3193 3.2464

JOB |

Energies

Energy Value Units
SCF Done: -1872.16451397 Eh
Zero-point correction 0.288987 Eh
Thermal correction to Energy 0.309197 Eh
Thermal correction to Enthalpy 0.310141 Eh
Thermal correction to Gibbs Free Energy 0.239406 Eh
Sum of electronic and zero-point Energies -1871.875527 Eh
Sum of electronic and thermal Energies -1871.855317 Eh
Sum of electronic and thermal Enthalpies -1871.854373 Eh
Sum of electronic and thermal Free Energies -1871.925108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9602 -154.6762 -134.1633 -10.2413 3.0230 7.2281

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