GENERAL INFO

Title: 000180906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1033.91226875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4144 0.5473 -0.3383 5.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5177 -139.6267 -132.8115 -1.6769 13.5531 -3.2233

JOB |

Energies

Energy Value Units
SCF Done: -1033.91229157 Eh
Zero-point correction 0.373222 Eh
Thermal correction to Energy 0.395385 Eh
Thermal correction to Enthalpy 0.396330 Eh
Thermal correction to Gibbs Free Energy 0.321246 Eh
Sum of electronic and zero-point Energies -1033.539069 Eh
Sum of electronic and thermal Energies -1033.516906 Eh
Sum of electronic and thermal Enthalpies -1033.515962 Eh
Sum of electronic and thermal Free Energies -1033.591046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2472 1.3905 0.5107 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7598 -140.9849 -139.6215 -9.9085 2.1653 -2.8340

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