GENERAL INFO

Title: 000050485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -805.361147721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9909 -4.8478 0.0120 6.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2291 -101.1920 -113.4569 18.2710 2.6477 5.1114

JOB |

Energies

Energy Value Units
SCF Done: -805.361145992 Eh
Zero-point correction 0.328164 Eh
Thermal correction to Energy 0.345399 Eh
Thermal correction to Enthalpy 0.346343 Eh
Thermal correction to Gibbs Free Energy 0.282341 Eh
Sum of electronic and zero-point Energies -805.032982 Eh
Sum of electronic and thermal Energies -805.015747 Eh
Sum of electronic and thermal Enthalpies -805.014803 Eh
Sum of electronic and thermal Free Energies -805.078805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9227 4.8982 -0.2202 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7410 -100.7989 -113.6734 -18.8802 -2.0210 5.0044

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