GENERAL INFO

Title: 000117117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89762
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: -1416.93850998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0017 0.0037 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6173 -190.1462 -201.4162 -10.6026 -1.8607 7.7507

JOB |

Energies

Energy Value Units
SCF Done: -1416.93838675 Eh
Zero-point correction 0.478704 Eh
Thermal correction to Energy 0.507964 Eh
Thermal correction to Enthalpy 0.508908 Eh
Thermal correction to Gibbs Free Energy 0.413342 Eh
Sum of electronic and zero-point Energies -1416.459683 Eh
Sum of electronic and thermal Energies -1416.430423 Eh
Sum of electronic and thermal Enthalpies -1416.429479 Eh
Sum of electronic and thermal Free Energies -1416.525045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0013 0.0039 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4579 -188.8176 -202.9122 -10.4815 0.0155 6.2651

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