GENERAL INFO

Title: 000145542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1187.53208268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9596 -0.2736 -0.4773 3.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5158 -158.0356 -161.3076 27.0220 12.3700 2.9328

JOB |

Energies

Energy Value Units
SCF Done: -1187.53208256 Eh
Zero-point correction 0.431351 Eh
Thermal correction to Energy 0.458931 Eh
Thermal correction to Enthalpy 0.459875 Eh
Thermal correction to Gibbs Free Energy 0.367740 Eh
Sum of electronic and zero-point Energies -1187.100732 Eh
Sum of electronic and thermal Energies -1187.073152 Eh
Sum of electronic and thermal Enthalpies -1187.072208 Eh
Sum of electronic and thermal Free Energies -1187.164342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9450 0.3272 0.5547 3.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3812 -159.6183 -161.1195 -26.1078 -13.3493 2.4603

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