GENERAL INFO

Title: 000207994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 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: -1249.77367046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3966 -1.3423 2.2978 5.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3150 -173.4000 -171.9881 -6.5126 7.4965 0.1684

JOB |

Energies

Energy Value Units
SCF Done: -1249.77367450 Eh
Zero-point correction 0.490520 Eh
Thermal correction to Energy 0.517943 Eh
Thermal correction to Enthalpy 0.518887 Eh
Thermal correction to Gibbs Free Energy 0.426523 Eh
Sum of electronic and zero-point Energies -1249.283154 Eh
Sum of electronic and thermal Energies -1249.255732 Eh
Sum of electronic and thermal Enthalpies -1249.254788 Eh
Sum of electronic and thermal Free Energies -1249.347151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5539 -0.5227 -2.3224 5.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4215 -169.1452 -172.5391 10.2224 6.7893 1.5476

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