GENERAL INFO

Title: 000183004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 5 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: -1536.82823694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 -2.0120 -2.3170 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1852 -159.3972 -209.6525 3.5547 2.4186 -2.9652

JOB |

Energies

Energy Value Units
SCF Done: -1536.82810493 Eh
Zero-point correction 0.401614 Eh
Thermal correction to Energy 0.427764 Eh
Thermal correction to Enthalpy 0.428709 Eh
Thermal correction to Gibbs Free Energy 0.345220 Eh
Sum of electronic and zero-point Energies -1536.426490 Eh
Sum of electronic and thermal Energies -1536.400340 Eh
Sum of electronic and thermal Enthalpies -1536.399396 Eh
Sum of electronic and thermal Free Energies -1536.482885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8230 2.4484 -2.0792 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0367 -159.9323 -208.8568 1.8670 -1.8915 7.3572

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