GENERAL INFO

Title: 000109923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 26 N 2 O 2
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: -1416.95089854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.2837 0.1911 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5570 -173.9033 -201.2147 -0.0008 -0.0021 4.6662

JOB |

Energies

Energy Value Units
SCF Done: -1416.95090382 Eh
Zero-point correction 0.476307 Eh
Thermal correction to Energy 0.504533 Eh
Thermal correction to Enthalpy 0.505477 Eh
Thermal correction to Gibbs Free Energy 0.416930 Eh
Sum of electronic and zero-point Energies -1416.474597 Eh
Sum of electronic and thermal Energies -1416.446371 Eh
Sum of electronic and thermal Enthalpies -1416.445427 Eh
Sum of electronic and thermal Free Energies -1416.533974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.2705 0.3540 3.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5575 -174.0803 -201.6189 -0.0006 -0.0008 3.3648

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