GENERAL INFO

Title: 000091250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 6
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: -1252.16724773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1731 -152.8646 -179.6005 -0.0327 -0.0024 -2.5456

JOB |

Energies

Energy Value Units
SCF Done: -1252.16706765 Eh
Zero-point correction 0.366495 Eh
Thermal correction to Energy 0.390061 Eh
Thermal correction to Enthalpy 0.391005 Eh
Thermal correction to Gibbs Free Energy 0.310761 Eh
Sum of electronic and zero-point Energies -1251.800573 Eh
Sum of electronic and thermal Energies -1251.777006 Eh
Sum of electronic and thermal Enthalpies -1251.776062 Eh
Sum of electronic and thermal Free Energies -1251.856307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0012 0.0041 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1734 -152.8756 -179.5915 -0.0300 -0.0092 2.5822

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