GENERAL INFO

Title: 000057458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -650.764659881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2133 -0.5698 3.1768 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0557 -84.0693 -88.1479 3.2893 -8.5783 4.2166

JOB |

Energies

Energy Value Units
SCF Done: -650.764616375 Eh
Zero-point correction 0.259895 Eh
Thermal correction to Energy 0.274449 Eh
Thermal correction to Enthalpy 0.275393 Eh
Thermal correction to Gibbs Free Energy 0.215986 Eh
Sum of electronic and zero-point Energies -650.504722 Eh
Sum of electronic and thermal Energies -650.490167 Eh
Sum of electronic and thermal Enthalpies -650.489223 Eh
Sum of electronic and thermal Free Energies -650.548630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 0.8905 3.0676 4.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3629 -85.0443 -86.8966 4.0363 7.6936 -4.4379

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