GENERAL INFO

Title: 000063920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 Cl 2 N 4 O 1
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: -2252.12049368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 3.1407 0.1072 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8373 -177.9822 -192.8427 -18.0964 5.3628 14.7830

JOB |

Energies

Energy Value Units
SCF Done: -2252.12046060 Eh
Zero-point correction 0.380573 Eh
Thermal correction to Energy 0.409219 Eh
Thermal correction to Enthalpy 0.410163 Eh
Thermal correction to Gibbs Free Energy 0.317615 Eh
Sum of electronic and zero-point Energies -2251.739888 Eh
Sum of electronic and thermal Energies -2251.711242 Eh
Sum of electronic and thermal Enthalpies -2251.710298 Eh
Sum of electronic and thermal Free Energies -2251.802846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2659 3.2100 0.6947 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4508 -169.6613 -199.2154 8.6488 10.2850 -8.4761

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