GENERAL INFO

Title: 000266376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22N6
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: -1482.86899939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 1.5138 0.5962 1.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7502 -189.3831 -218.5424 -0.3277 -0.3539 10.9661

JOB |

Energies

Energy Value Units
SCF Done: -1482.86897568 Eh
Zero-point correction 0.446360 Eh
Thermal correction to Energy 0.474792 Eh
Thermal correction to Enthalpy 0.475736 Eh
Thermal correction to Gibbs Free Energy 0.382586 Eh
Sum of electronic and zero-point Energies -1482.422615 Eh
Sum of electronic and thermal Energies -1482.394184 Eh
Sum of electronic and thermal Enthalpies -1482.393240 Eh
Sum of electronic and thermal Free Energies -1482.486390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 1.6257 0.0737 1.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7404 -185.5600 -222.2023 0.0170 0.2105 -0.2319

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