GENERAL INFO

Title: 000201174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119725
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: -1109.01215787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1822 0.4080 -0.3902 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2799 -132.6132 -145.7341 -9.1575 1.5283 -3.6304

JOB |

Energies

Energy Value Units
SCF Done: -1109.01211538 Eh
Zero-point correction 0.379862 Eh
Thermal correction to Energy 0.402542 Eh
Thermal correction to Enthalpy 0.403486 Eh
Thermal correction to Gibbs Free Energy 0.327516 Eh
Sum of electronic and zero-point Energies -1108.632254 Eh
Sum of electronic and thermal Energies -1108.609574 Eh
Sum of electronic and thermal Enthalpies -1108.608630 Eh
Sum of electronic and thermal Free Energies -1108.684599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1991 -0.3691 -0.2703 3.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6756 -133.5229 -146.0649 -9.0231 3.0092 -3.0019

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