GENERAL INFO

Title: 000110876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -842.430335174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7138 1.0805 -2.9451 4.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4916 -101.9454 -118.9115 6.1745 2.1418 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -842.430340018 Eh
Zero-point correction 0.327370 Eh
Thermal correction to Energy 0.344642 Eh
Thermal correction to Enthalpy 0.345586 Eh
Thermal correction to Gibbs Free Energy 0.279432 Eh
Sum of electronic and zero-point Energies -842.102970 Eh
Sum of electronic and thermal Energies -842.085698 Eh
Sum of electronic and thermal Enthalpies -842.084754 Eh
Sum of electronic and thermal Free Energies -842.150908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6987 -1.5445 -2.7513 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9897 -102.3619 -118.6859 5.6146 -3.4744 -2.4401

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