GENERAL INFO

Title: 000131490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1225.58444653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5447 1.1030 -0.4177 1.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2834 -173.1789 -149.7692 -2.0022 7.0672 7.4748

JOB |

Energies

Energy Value Units
SCF Done: -1225.58430382 Eh
Zero-point correction 0.443870 Eh
Thermal correction to Energy 0.468895 Eh
Thermal correction to Enthalpy 0.469839 Eh
Thermal correction to Gibbs Free Energy 0.385765 Eh
Sum of electronic and zero-point Energies -1225.140434 Eh
Sum of electronic and thermal Energies -1225.115409 Eh
Sum of electronic and thermal Enthalpies -1225.114465 Eh
Sum of electronic and thermal Free Energies -1225.198539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5029 -1.1253 0.4997 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7898 -170.3090 -152.1577 -5.2656 -4.1808 10.8843

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