GENERAL INFO

Title: 000043088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1563.89671847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1258 -2.9648 -2.2838 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0085 -159.9453 -155.7337 3.5781 8.5074 -2.2642

JOB |

Energies

Energy Value Units
SCF Done: -1563.89672617 Eh
Zero-point correction 0.294280 Eh
Thermal correction to Energy 0.317372 Eh
Thermal correction to Enthalpy 0.318316 Eh
Thermal correction to Gibbs Free Energy 0.239283 Eh
Sum of electronic and zero-point Energies -1563.602446 Eh
Sum of electronic and thermal Energies -1563.579354 Eh
Sum of electronic and thermal Enthalpies -1563.578410 Eh
Sum of electronic and thermal Free Energies -1563.657443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1503 2.8346 -2.4323 3.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2023 -159.2978 -155.3626 3.5330 -8.7464 1.9046

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