GENERAL INFO

Title: 000148592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 2
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: -727.031839601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 -1.3053 3.2067 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0732 -91.1061 -96.4295 -3.1074 4.6795 -2.2163

JOB |

Energies

Energy Value Units
SCF Done: -727.031861833 Eh
Zero-point correction 0.280464 Eh
Thermal correction to Energy 0.298457 Eh
Thermal correction to Enthalpy 0.299401 Eh
Thermal correction to Gibbs Free Energy 0.234055 Eh
Sum of electronic and zero-point Energies -726.751398 Eh
Sum of electronic and thermal Energies -726.733405 Eh
Sum of electronic and thermal Enthalpies -726.732461 Eh
Sum of electronic and thermal Free Energies -726.797807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4293 -0.4212 3.4483 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3859 -92.7532 -95.2192 -1.5482 4.7944 -3.0819

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