GENERAL INFO

Title: 000198057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120553
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: -612.718234756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9308 -0.2741 -0.4786 4.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0719 -79.1768 -80.0023 6.3826 2.9848 -1.4807

JOB |

Energies

Energy Value Units
SCF Done: -612.718238672 Eh
Zero-point correction 0.251197 Eh
Thermal correction to Energy 0.266359 Eh
Thermal correction to Enthalpy 0.267303 Eh
Thermal correction to Gibbs Free Energy 0.207206 Eh
Sum of electronic and zero-point Energies -612.467042 Eh
Sum of electronic and thermal Energies -612.451880 Eh
Sum of electronic and thermal Enthalpies -612.450936 Eh
Sum of electronic and thermal Free Energies -612.511033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8937 -0.5004 0.6496 4.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7789 -79.6853 -80.4177 -6.9626 3.6140 1.8026

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