GENERAL INFO

Title: 000156625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1109.04949200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1319 1.1384 -4.8817 5.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8092 -140.0537 -152.9783 1.2339 -16.9348 8.6348

JOB |

Energies

Energy Value Units
SCF Done: -1109.04943803 Eh
Zero-point correction 0.383378 Eh
Thermal correction to Energy 0.404635 Eh
Thermal correction to Enthalpy 0.405579 Eh
Thermal correction to Gibbs Free Energy 0.333692 Eh
Sum of electronic and zero-point Energies -1108.666060 Eh
Sum of electronic and thermal Energies -1108.644803 Eh
Sum of electronic and thermal Enthalpies -1108.643859 Eh
Sum of electronic and thermal Free Energies -1108.715746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 1.0507 4.9012 5.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8169 -139.6760 -153.8726 -0.9256 -16.6587 -8.0793

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