GENERAL INFO

Title: 000106446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 25 N 3
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: -1358.70551345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9920 8.5957 -0.3200 9.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8200 -154.0538 -202.7922 -21.0591 2.3917 -8.7954

JOB |

Energies

Energy Value Units
SCF Done: -1358.70550971 Eh
Zero-point correction 0.469998 Eh
Thermal correction to Energy 0.498201 Eh
Thermal correction to Enthalpy 0.499146 Eh
Thermal correction to Gibbs Free Energy 0.408522 Eh
Sum of electronic and zero-point Energies -1358.235512 Eh
Sum of electronic and thermal Energies -1358.207308 Eh
Sum of electronic and thermal Enthalpies -1358.206364 Eh
Sum of electronic and thermal Free Energies -1358.296988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 8.3012 -0.5136 9.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0697 -151.5005 -204.1382 20.2108 -0.7559 3.2123

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