GENERAL INFO

Title: 000046006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.467966104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2875 3.3615 -0.3369 8.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1717 -73.6558 -90.4318 -7.2930 2.7840 4.2687

JOB |

Energies

Energy Value Units
SCF Done: -727.467976452 Eh
Zero-point correction 0.298232 Eh
Thermal correction to Energy 0.315265 Eh
Thermal correction to Enthalpy 0.316209 Eh
Thermal correction to Gibbs Free Energy 0.253236 Eh
Sum of electronic and zero-point Energies -727.169745 Eh
Sum of electronic and thermal Energies -727.152712 Eh
Sum of electronic and thermal Enthalpies -727.151768 Eh
Sum of electronic and thermal Free Energies -727.214740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8178 -3.0840 0.1233 7.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7039 -73.8826 -90.4437 8.0914 -1.7536 4.5000

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