GENERAL INFO

Title: 000169403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102852
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: -1416.13518132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6344 1.1072 -5.7521 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3703 -169.8583 -185.0538 -24.0258 9.2447 15.4322

JOB |

Energies

Energy Value Units
SCF Done: -1416.13523900 Eh
Zero-point correction 0.484736 Eh
Thermal correction to Energy 0.515491 Eh
Thermal correction to Enthalpy 0.516435 Eh
Thermal correction to Gibbs Free Energy 0.417516 Eh
Sum of electronic and zero-point Energies -1415.650503 Eh
Sum of electronic and thermal Energies -1415.619748 Eh
Sum of electronic and thermal Enthalpies -1415.618804 Eh
Sum of electronic and thermal Free Energies -1415.717723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3853 4.6338 5.5098 9.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0533 -201.5052 -184.7817 35.8375 0.2560 -16.9486

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