GENERAL INFO

Title: 000010246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -767.308615235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3779 4.6945 -0.5395 5.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3866 -113.8407 -102.6828 10.5717 4.0058 0.2142

JOB |

Energies

Energy Value Units
SCF Done: -767.308573100 Eh
Zero-point correction 0.326498 Eh
Thermal correction to Energy 0.340792 Eh
Thermal correction to Enthalpy 0.341736 Eh
Thermal correction to Gibbs Free Energy 0.285761 Eh
Sum of electronic and zero-point Energies -766.982075 Eh
Sum of electronic and thermal Energies -766.967781 Eh
Sum of electronic and thermal Enthalpies -766.966837 Eh
Sum of electronic and thermal Free Energies -767.022812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 -4.6953 0.9778 5.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7449 -114.1658 -102.7698 -11.2456 -2.9164 1.2695

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