GENERAL INFO

Title: 000110875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 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: -1089.44558307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7600 5.8590 3.3910 6.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3986 -147.8750 -143.5160 5.9999 -8.4434 -13.9521

JOB |

Energies

Energy Value Units
SCF Done: -1089.44553351 Eh
Zero-point correction 0.409614 Eh
Thermal correction to Energy 0.432038 Eh
Thermal correction to Enthalpy 0.432982 Eh
Thermal correction to Gibbs Free Energy 0.353843 Eh
Sum of electronic and zero-point Energies -1089.035919 Eh
Sum of electronic and thermal Energies -1089.013496 Eh
Sum of electronic and thermal Enthalpies -1089.012552 Eh
Sum of electronic and thermal Free Energies -1089.091691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8548 6.0488 -3.0142 6.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4475 -158.0294 -134.3307 -5.5799 -8.3362 7.8011

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