GENERAL INFO

Title: 000061336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 24 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: -1446.02898751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1247 0.2665 0.9550 10.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1215 -179.6855 -211.9172 -0.8755 6.1293 -7.4476

JOB |

Energies

Energy Value Units
SCF Done: -1446.02900138 Eh
Zero-point correction 0.461041 Eh
Thermal correction to Energy 0.489962 Eh
Thermal correction to Enthalpy 0.490906 Eh
Thermal correction to Gibbs Free Energy 0.398395 Eh
Sum of electronic and zero-point Energies -1445.567960 Eh
Sum of electronic and thermal Energies -1445.539040 Eh
Sum of electronic and thermal Enthalpies -1445.538096 Eh
Sum of electronic and thermal Free Energies -1445.630607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1029 -0.0228 1.1789 10.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3086 -178.0969 -213.0537 -2.1678 -8.5594 1.8200

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