GENERAL INFO

Title: 000073892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 17 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: -1130.47918661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 -2.0818 0.1352 2.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0454 -144.9550 -176.0195 -1.3365 0.0256 -1.3099

JOB |

Energies

Energy Value Units
SCF Done: -1130.47916668 Eh
Zero-point correction 0.358103 Eh
Thermal correction to Energy 0.377841 Eh
Thermal correction to Enthalpy 0.378785 Eh
Thermal correction to Gibbs Free Energy 0.311005 Eh
Sum of electronic and zero-point Energies -1130.121063 Eh
Sum of electronic and thermal Energies -1130.101326 Eh
Sum of electronic and thermal Enthalpies -1130.100382 Eh
Sum of electronic and thermal Free Energies -1130.168162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8392 2.0782 -0.1121 2.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0895 -145.1126 -176.0462 1.1536 -0.1485 -0.9228

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