GENERAL INFO

Title: 000063579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 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: -1332.19275646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0002 -2.6760 3.0892 4.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4034 -185.0693 -167.8665 10.7433 -1.4863 4.8229

JOB |

Energies

Energy Value Units
SCF Done: -1332.19268113 Eh
Zero-point correction 0.380336 Eh
Thermal correction to Energy 0.404405 Eh
Thermal correction to Enthalpy 0.405349 Eh
Thermal correction to Gibbs Free Energy 0.324345 Eh
Sum of electronic and zero-point Energies -1331.812345 Eh
Sum of electronic and thermal Energies -1331.788276 Eh
Sum of electronic and thermal Enthalpies -1331.787332 Eh
Sum of electronic and thermal Free Energies -1331.868336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 3.9572 -1.1826 4.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9228 -185.8337 -168.5836 -9.0269 -4.2340 -6.2822

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