GENERAL INFO

Title: 000013906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -612.707159039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5429 3.9218 1.0642 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7767 -81.4016 -88.6617 -3.7187 -1.1381 1.6234

JOB |

Energies

Energy Value Units
SCF Done: -612.707149460 Eh
Zero-point correction 0.252694 Eh
Thermal correction to Energy 0.267237 Eh
Thermal correction to Enthalpy 0.268181 Eh
Thermal correction to Gibbs Free Energy 0.209669 Eh
Sum of electronic and zero-point Energies -612.454455 Eh
Sum of electronic and thermal Energies -612.439913 Eh
Sum of electronic and thermal Enthalpies -612.438969 Eh
Sum of electronic and thermal Free Energies -612.497480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5477 3.9336 1.0080 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7166 -81.3806 -88.8365 -3.1437 -0.0956 1.2730

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