GENERAL INFO

Title: 000121562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1188.64939022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7146 -1.4763 2.1777 7.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0719 -161.7652 -155.3016 15.2277 -3.0201 -4.5534

JOB |

Energies

Energy Value Units
SCF Done: -1188.64937928 Eh
Zero-point correction 0.457004 Eh
Thermal correction to Energy 0.483533 Eh
Thermal correction to Enthalpy 0.484477 Eh
Thermal correction to Gibbs Free Energy 0.396099 Eh
Sum of electronic and zero-point Energies -1188.192376 Eh
Sum of electronic and thermal Energies -1188.165846 Eh
Sum of electronic and thermal Enthalpies -1188.164902 Eh
Sum of electronic and thermal Free Energies -1188.253280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7520 1.4032 2.1093 7.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9593 -162.2898 -155.2013 14.2697 4.7194 3.7658

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