GENERAL INFO

Title: 000187838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 21 N 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: -1170.85127668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3056 -0.4772 0.8138 0.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9676 -151.3925 -182.4361 -0.8753 2.6118 -0.5484

JOB |

Energies

Energy Value Units
SCF Done: -1170.85126775 Eh
Zero-point correction 0.406027 Eh
Thermal correction to Energy 0.428450 Eh
Thermal correction to Enthalpy 0.429394 Eh
Thermal correction to Gibbs Free Energy 0.356336 Eh
Sum of electronic and zero-point Energies -1170.445241 Eh
Sum of electronic and thermal Energies -1170.422818 Eh
Sum of electronic and thermal Enthalpies -1170.421874 Eh
Sum of electronic and thermal Free Energies -1170.494932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 0.4965 0.8137 0.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8294 -151.4930 -182.5154 -1.1175 -2.3771 0.2008

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