GENERAL INFO

Title: 000150582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 4 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: -1449.10888662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 8.1640 -2.8709 8.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3900 -203.0594 -187.2771 0.5985 2.1394 -13.1107

JOB |

Energies

Energy Value Units
SCF Done: -1449.10881407 Eh
Zero-point correction 0.470913 Eh
Thermal correction to Energy 0.500255 Eh
Thermal correction to Enthalpy 0.501199 Eh
Thermal correction to Gibbs Free Energy 0.404928 Eh
Sum of electronic and zero-point Energies -1448.637901 Eh
Sum of electronic and thermal Energies -1448.608559 Eh
Sum of electronic and thermal Enthalpies -1448.607615 Eh
Sum of electronic and thermal Free Energies -1448.703886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0817 2.5777 -1.7192 8.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9660 -194.0066 -191.6348 0.1636 -13.4808 -6.4842

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