GENERAL INFO

Title: 000110770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -842.427186730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4732 -4.2742 2.3120 4.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1793 -110.0444 -115.0533 -3.6084 7.5368 1.1292

JOB |

Energies

Energy Value Units
SCF Done: -842.427185864 Eh
Zero-point correction 0.326710 Eh
Thermal correction to Energy 0.344487 Eh
Thermal correction to Enthalpy 0.345431 Eh
Thermal correction to Gibbs Free Energy 0.278843 Eh
Sum of electronic and zero-point Energies -842.100476 Eh
Sum of electronic and thermal Energies -842.082699 Eh
Sum of electronic and thermal Enthalpies -842.081755 Eh
Sum of electronic and thermal Free Energies -842.148343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 4.2621 2.3317 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2561 -110.2048 -115.0851 -3.8822 -7.6900 -1.1544

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