GENERAL INFO

Title: 000189990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116727
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: -1130.47286920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 3.1603 -0.7174 3.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6707 -153.9858 -171.3426 0.8315 4.3681 -0.2025

JOB |

Energies

Energy Value Units
SCF Done: -1130.47284760 Eh
Zero-point correction 0.356840 Eh
Thermal correction to Energy 0.377064 Eh
Thermal correction to Enthalpy 0.378008 Eh
Thermal correction to Gibbs Free Energy 0.309263 Eh
Sum of electronic and zero-point Energies -1130.116007 Eh
Sum of electronic and thermal Energies -1130.095783 Eh
Sum of electronic and thermal Enthalpies -1130.094839 Eh
Sum of electronic and thermal Free Energies -1130.163584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 3.1691 0.6513 3.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6509 -154.3081 -171.3822 -0.1095 4.3256 -0.1219

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