GENERAL INFO

Title: 000295425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N2O4
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: -1907.84193178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 0.9280 -3.8669 5.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2514 -149.4755 -157.6882 7.8239 5.5453 6.6611

JOB |

Energies

Energy Value Units
SCF Done: -1907.84192369 Eh
Zero-point correction 0.245332 Eh
Thermal correction to Energy 0.266758 Eh
Thermal correction to Enthalpy 0.267702 Eh
Thermal correction to Gibbs Free Energy 0.190670 Eh
Sum of electronic and zero-point Energies -1907.596592 Eh
Sum of electronic and thermal Energies -1907.575166 Eh
Sum of electronic and thermal Enthalpies -1907.574222 Eh
Sum of electronic and thermal Free Energies -1907.651254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0391 1.6601 -2.8391 5.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7874 -151.4069 -151.8874 7.8402 6.4580 6.1484

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