GENERAL INFO

Title: 000039284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 2
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: -1190.91607365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 2.8806 -1.8793 3.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1495 -154.4953 -161.2110 -2.9906 -1.5084 0.2553

JOB |

Energies

Energy Value Units
SCF Done: -1190.91600370 Eh
Zero-point correction 0.489225 Eh
Thermal correction to Energy 0.515668 Eh
Thermal correction to Enthalpy 0.516612 Eh
Thermal correction to Gibbs Free Energy 0.428934 Eh
Sum of electronic and zero-point Energies -1190.426779 Eh
Sum of electronic and thermal Energies -1190.400336 Eh
Sum of electronic and thermal Enthalpies -1190.399391 Eh
Sum of electronic and thermal Free Energies -1190.487070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 -3.0618 -1.5740 3.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2342 -154.6481 -161.0139 -2.9479 1.6271 -0.8587

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