GENERAL INFO

Title: 000065809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1907.92028448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7317 1.0741 -3.5053 5.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1321 -146.6760 -149.8332 21.2560 1.5954 -17.9824

JOB |

Energies

Energy Value Units
SCF Done: -1907.92027331 Eh
Zero-point correction 0.246173 Eh
Thermal correction to Energy 0.267774 Eh
Thermal correction to Enthalpy 0.268719 Eh
Thermal correction to Gibbs Free Energy 0.191152 Eh
Sum of electronic and zero-point Energies -1907.674100 Eh
Sum of electronic and thermal Energies -1907.652499 Eh
Sum of electronic and thermal Enthalpies -1907.651555 Eh
Sum of electronic and thermal Free Energies -1907.729122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6755 0.3236 3.7248 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7149 -153.7031 -143.6790 -22.6611 -3.2449 19.5512

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