GENERAL INFO

Title: 000243639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N4O2
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: -1293.10322726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0046 0.0001 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3577 -182.9343 -159.8143 -0.1184 -11.8986 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1293.10318412 Eh
Zero-point correction 0.364550 Eh
Thermal correction to Energy 0.389187 Eh
Thermal correction to Enthalpy 0.390131 Eh
Thermal correction to Gibbs Free Energy 0.305860 Eh
Sum of electronic and zero-point Energies -1292.738634 Eh
Sum of electronic and thermal Energies -1292.713997 Eh
Sum of electronic and thermal Enthalpies -1292.713053 Eh
Sum of electronic and thermal Free Energies -1292.797325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0046 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2584 -160.9099 -182.9316 8.8610 -0.0033 0.0031

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