GENERAL INFO

Title: 000018413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.81326887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0572 0.6060 -1.4824 11.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3740 -128.4846 -160.0953 -7.8738 1.2524 12.2893

JOB |

Energies

Energy Value Units
SCF Done: -1135.81330525 Eh
Zero-point correction 0.470539 Eh
Thermal correction to Energy 0.496512 Eh
Thermal correction to Enthalpy 0.497457 Eh
Thermal correction to Gibbs Free Energy 0.411557 Eh
Sum of electronic and zero-point Energies -1135.342766 Eh
Sum of electronic and thermal Energies -1135.316793 Eh
Sum of electronic and thermal Enthalpies -1135.315849 Eh
Sum of electronic and thermal Free Energies -1135.401748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2773 1.1806 -1.3490 12.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9265 -124.4997 -164.4637 -0.7147 -3.2618 -0.2319

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