GENERAL INFO

Title: 000115446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1151.63533237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1950 0.5295 1.0754 1.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7471 -154.1060 -153.3681 -1.2518 -1.6514 1.2153

JOB |

Energies

Energy Value Units
SCF Done: -1151.63524477 Eh
Zero-point correction 0.462091 Eh
Thermal correction to Energy 0.485918 Eh
Thermal correction to Enthalpy 0.486862 Eh
Thermal correction to Gibbs Free Energy 0.403322 Eh
Sum of electronic and zero-point Energies -1151.173154 Eh
Sum of electronic and thermal Energies -1151.149327 Eh
Sum of electronic and thermal Enthalpies -1151.148383 Eh
Sum of electronic and thermal Free Energies -1151.231923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -0.1588 -1.2573 1.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2176 -154.8479 -152.8226 -1.0468 1.9706 0.0545

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