GENERAL INFO

Title: 000034328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 28 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: -1341.91342190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9112 0.2939 -2.7030 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9142 -173.8327 -196.3043 -2.8185 -18.4525 -5.7003

JOB |

Energies

Energy Value Units
SCF Done: -1341.91337452 Eh
Zero-point correction 0.488770 Eh
Thermal correction to Energy 0.517434 Eh
Thermal correction to Enthalpy 0.518378 Eh
Thermal correction to Gibbs Free Energy 0.424383 Eh
Sum of electronic and zero-point Energies -1341.424605 Eh
Sum of electronic and thermal Energies -1341.395941 Eh
Sum of electronic and thermal Enthalpies -1341.394997 Eh
Sum of electronic and thermal Free Energies -1341.488992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8726 -0.1449 -2.7281 2.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7501 -174.4552 -195.9132 -3.8406 18.3803 6.8815

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