GENERAL INFO

Title: 000081237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 2 O 4
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: -1416.19150785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 -0.0695 0.0834 0.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8563 -163.4995 -188.7768 -18.7728 -0.2421 6.3866

JOB |

Energies

Energy Value Units
SCF Done: -1416.19148969 Eh
Zero-point correction 0.482508 Eh
Thermal correction to Energy 0.513707 Eh
Thermal correction to Enthalpy 0.514651 Eh
Thermal correction to Gibbs Free Energy 0.415707 Eh
Sum of electronic and zero-point Energies -1415.708982 Eh
Sum of electronic and thermal Energies -1415.677783 Eh
Sum of electronic and thermal Enthalpies -1415.676838 Eh
Sum of electronic and thermal Free Energies -1415.775783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -0.0663 -0.0869 0.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6905 -165.0746 -189.3665 18.7745 0.5698 -4.9836

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