GENERAL INFO

Title: 000057653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 3 O 2
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: -1321.13259425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2635 1.2874 0.3928 5.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0145 -159.4409 -185.8077 4.1605 -4.2031 2.3214

JOB |

Energies

Energy Value Units
SCF Done: -1321.13254157 Eh
Zero-point correction 0.492941 Eh
Thermal correction to Energy 0.521652 Eh
Thermal correction to Enthalpy 0.522597 Eh
Thermal correction to Gibbs Free Energy 0.430245 Eh
Sum of electronic and zero-point Energies -1320.639600 Eh
Sum of electronic and thermal Energies -1320.610889 Eh
Sum of electronic and thermal Enthalpies -1320.609945 Eh
Sum of electronic and thermal Free Energies -1320.702297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8682 1.7685 1.6379 5.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3516 -170.3685 -178.6746 -3.7834 -8.3852 11.6238

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