GENERAL INFO

Title: 000068831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 Cl 1 N 4 O 3
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: -1828.88332444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3815 -2.7359 3.9244 7.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5703 -247.8907 -182.2972 -16.0044 -0.2251 -18.1437

JOB |

Energies

Energy Value Units
SCF Done: -1828.88330608 Eh
Zero-point correction 0.383240 Eh
Thermal correction to Energy 0.410618 Eh
Thermal correction to Enthalpy 0.411562 Eh
Thermal correction to Gibbs Free Energy 0.319065 Eh
Sum of electronic and zero-point Energies -1828.500066 Eh
Sum of electronic and thermal Energies -1828.472688 Eh
Sum of electronic and thermal Enthalpies -1828.471744 Eh
Sum of electronic and thermal Free Energies -1828.564241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5033 6.7511 -3.4303 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6057 -185.3400 -194.2636 -26.6190 1.9788 6.5982

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