GENERAL INFO

Title: 000145544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1266.03385505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0170 -0.3817 0.7715 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6404 -171.0455 -178.6021 -16.2965 22.2349 -2.9058

JOB |

Energies

Energy Value Units
SCF Done: -1266.03391154 Eh
Zero-point correction 0.486877 Eh
Thermal correction to Energy 0.517401 Eh
Thermal correction to Enthalpy 0.518345 Eh
Thermal correction to Gibbs Free Energy 0.418693 Eh
Sum of electronic and zero-point Energies -1265.547035 Eh
Sum of electronic and thermal Energies -1265.516510 Eh
Sum of electronic and thermal Enthalpies -1265.515566 Eh
Sum of electronic and thermal Free Energies -1265.615219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0171 -0.8173 0.2771 4.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9930 -178.5006 -171.7498 24.9947 -15.3344 -3.3825

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