GENERAL INFO

Title: 000056651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36336
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: -612.954138815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1276 2.5756 -0.3896 8.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7471 -72.3817 -72.3610 4.7142 2.2327 3.1342

JOB |

Energies

Energy Value Units
SCF Done: -612.954165396 Eh
Zero-point correction 0.264908 Eh
Thermal correction to Energy 0.279662 Eh
Thermal correction to Enthalpy 0.280607 Eh
Thermal correction to Gibbs Free Energy 0.222103 Eh
Sum of electronic and zero-point Energies -612.689258 Eh
Sum of electronic and thermal Energies -612.674503 Eh
Sum of electronic and thermal Enthalpies -612.673559 Eh
Sum of electronic and thermal Free Energies -612.732062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9110 -1.0256 0.5965 7.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0230 -72.4292 -73.9648 -6.0020 0.4240 3.0659

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