GENERAL INFO

Title: 000165570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.485103457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7450 -1.5624 0.4330 5.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2290 -108.4781 -122.1996 3.1567 -4.7401 -0.2784

JOB |

Energies

Energy Value Units
SCF Done: -880.485123125 Eh
Zero-point correction 0.333078 Eh
Thermal correction to Energy 0.350780 Eh
Thermal correction to Enthalpy 0.351724 Eh
Thermal correction to Gibbs Free Energy 0.289030 Eh
Sum of electronic and zero-point Energies -880.152046 Eh
Sum of electronic and thermal Energies -880.134343 Eh
Sum of electronic and thermal Enthalpies -880.133399 Eh
Sum of electronic and thermal Free Energies -880.196093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7773 1.4712 -0.3956 5.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3106 -108.6789 -122.2348 -3.4569 4.7752 -0.0055

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