GENERAL INFO

Title: 000054718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 2 O 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: -1377.83952019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 -1.6982 0.6108 2.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1212 -218.0300 -170.3751 -9.2258 -11.3927 4.0823

JOB |

Energies

Energy Value Units
SCF Done: -1377.83942242 Eh
Zero-point correction 0.465849 Eh
Thermal correction to Energy 0.492927 Eh
Thermal correction to Enthalpy 0.493871 Eh
Thermal correction to Gibbs Free Energy 0.406644 Eh
Sum of electronic and zero-point Energies -1377.373574 Eh
Sum of electronic and thermal Energies -1377.346496 Eh
Sum of electronic and thermal Enthalpies -1377.345551 Eh
Sum of electronic and thermal Free Energies -1377.432779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1744 -1.5720 -0.7564 2.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8723 -217.2923 -171.1146 8.7667 -10.2429 -9.2849

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