GENERAL INFO

Title: 000071831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.062021425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7209 2.0987 2.7127 8.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7757 -77.2087 -72.7467 3.6754 9.1468 -6.1161

JOB |

Energies

Energy Value Units
SCF Done: -613.061999621 Eh
Zero-point correction 0.264461 Eh
Thermal correction to Energy 0.278944 Eh
Thermal correction to Enthalpy 0.279888 Eh
Thermal correction to Gibbs Free Energy 0.221672 Eh
Sum of electronic and zero-point Energies -612.797538 Eh
Sum of electronic and thermal Energies -612.783056 Eh
Sum of electronic and thermal Enthalpies -612.782112 Eh
Sum of electronic and thermal Free Energies -612.840327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6076 3.6460 0.3330 8.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6093 -82.1466 -69.9982 4.1970 2.3762 4.7018

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