GENERAL INFO

Title: 000026616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 2 O 1
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: -1190.68389944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0902 1.8103 1.0057 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4064 -161.6736 -172.7581 -8.6503 -5.9000 4.1601

JOB |

Energies

Energy Value Units
SCF Done: -1190.68391806 Eh
Zero-point correction 0.473103 Eh
Thermal correction to Energy 0.500158 Eh
Thermal correction to Enthalpy 0.501102 Eh
Thermal correction to Gibbs Free Energy 0.412005 Eh
Sum of electronic and zero-point Energies -1190.210815 Eh
Sum of electronic and thermal Energies -1190.183760 Eh
Sum of electronic and thermal Enthalpies -1190.182816 Eh
Sum of electronic and thermal Free Energies -1190.271913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 1.9743 0.8537 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4306 -162.4271 -173.7570 -8.1328 -4.6040 2.3392

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