GENERAL INFO

Title: 000030844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1150.49590346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 -2.4483 -0.5837 3.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0425 -158.3661 -154.9959 -12.0048 2.4674 2.5088

JOB |

Energies

Energy Value Units
SCF Done: -1150.49587404 Eh
Zero-point correction 0.441501 Eh
Thermal correction to Energy 0.464960 Eh
Thermal correction to Enthalpy 0.465905 Eh
Thermal correction to Gibbs Free Energy 0.386810 Eh
Sum of electronic and zero-point Energies -1150.054373 Eh
Sum of electronic and thermal Energies -1150.030914 Eh
Sum of electronic and thermal Enthalpies -1150.029969 Eh
Sum of electronic and thermal Free Energies -1150.109064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2100 2.3682 0.7497 3.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7472 -157.6294 -154.7003 11.4110 -1.1649 1.9526

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