GENERAL INFO

Title: 000044299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 4 O 2
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: -1291.82746996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3693 1.8419 -2.5390 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5969 -151.6187 -169.9410 -17.8254 18.6625 9.6086

JOB |

Energies

Energy Value Units
SCF Done: -1291.82745787 Eh
Zero-point correction 0.342550 Eh
Thermal correction to Energy 0.365551 Eh
Thermal correction to Enthalpy 0.366495 Eh
Thermal correction to Gibbs Free Energy 0.286961 Eh
Sum of electronic and zero-point Energies -1291.484908 Eh
Sum of electronic and thermal Energies -1291.461907 Eh
Sum of electronic and thermal Enthalpies -1291.460963 Eh
Sum of electronic and thermal Free Energies -1291.540497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5832 1.0580 2.6893 4.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4216 -146.5637 -171.3310 6.7989 20.4314 -4.0456

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