GENERAL INFO

Title: 000209316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -729.235534625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4944 3.1965 -1.7839 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2891 -107.1305 -101.0953 8.7492 -4.4387 4.0645

JOB |

Energies

Energy Value Units
SCF Done: -729.235473351 Eh
Zero-point correction 0.316256 Eh
Thermal correction to Energy 0.332718 Eh
Thermal correction to Enthalpy 0.333662 Eh
Thermal correction to Gibbs Free Energy 0.270773 Eh
Sum of electronic and zero-point Energies -728.919217 Eh
Sum of electronic and thermal Energies -728.902756 Eh
Sum of electronic and thermal Enthalpies -728.901811 Eh
Sum of electronic and thermal Free Energies -728.964701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4931 -3.6607 -0.0596 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9471 -109.2940 -99.0441 10.6338 -0.0299 0.7205

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