GENERAL INFO

Title: 000039667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 3
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: -1226.79144334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2430 -3.7573 2.3479 4.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4650 -151.0332 -159.0585 -4.1427 5.7783 -0.2924

JOB |

Energies

Energy Value Units
SCF Done: -1226.79136206 Eh
Zero-point correction 0.465181 Eh
Thermal correction to Energy 0.491405 Eh
Thermal correction to Enthalpy 0.492349 Eh
Thermal correction to Gibbs Free Energy 0.405508 Eh
Sum of electronic and zero-point Energies -1226.326181 Eh
Sum of electronic and thermal Energies -1226.299957 Eh
Sum of electronic and thermal Enthalpies -1226.299013 Eh
Sum of electronic and thermal Free Energies -1226.385854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1151 -4.0422 -1.9606 4.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5805 -151.6025 -158.9714 5.0867 5.2070 -0.6411

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