GENERAL INFO

Title: 000125656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1111.38116485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5034 -0.3099 -2.3971 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9558 -135.2567 -145.8322 -10.8069 1.3961 1.7958

JOB |

Energies

Energy Value Units
SCF Done: -1111.38123204 Eh
Zero-point correction 0.427615 Eh
Thermal correction to Energy 0.449732 Eh
Thermal correction to Enthalpy 0.450676 Eh
Thermal correction to Gibbs Free Energy 0.378090 Eh
Sum of electronic and zero-point Energies -1110.953617 Eh
Sum of electronic and thermal Energies -1110.931500 Eh
Sum of electronic and thermal Enthalpies -1110.930556 Eh
Sum of electronic and thermal Free Energies -1111.003143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4900 -0.6180 2.3515 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4060 -132.3376 -145.0146 6.2507 -0.3893 3.8335

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