GENERAL INFO

Title: 000236228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.962584294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2363 4.5107 0.9282 5.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1350 -88.3242 -95.0441 -3.3965 -0.9379 0.8876

JOB |

Energies

Energy Value Units
SCF Done: -651.962600235 Eh
Zero-point correction 0.279958 Eh
Thermal correction to Energy 0.296103 Eh
Thermal correction to Enthalpy 0.297047 Eh
Thermal correction to Gibbs Free Energy 0.235190 Eh
Sum of electronic and zero-point Energies -651.682643 Eh
Sum of electronic and thermal Energies -651.666497 Eh
Sum of electronic and thermal Enthalpies -651.665553 Eh
Sum of electronic and thermal Free Energies -651.727410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2490 4.5204 0.8465 5.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8535 -88.6021 -95.1759 -2.7013 0.1506 0.4930

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