GENERAL INFO

Title: 000186098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -804.420063449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5876 2.6758 0.6220 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1787 -106.5606 -112.0755 4.7423 -12.0233 2.3995

JOB |

Energies

Energy Value Units
SCF Done: -804.420025418 Eh
Zero-point correction 0.320474 Eh
Thermal correction to Energy 0.338184 Eh
Thermal correction to Enthalpy 0.339128 Eh
Thermal correction to Gibbs Free Energy 0.272867 Eh
Sum of electronic and zero-point Energies -804.099552 Eh
Sum of electronic and thermal Energies -804.081841 Eh
Sum of electronic and thermal Enthalpies -804.080897 Eh
Sum of electronic and thermal Free Energies -804.147158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7156 2.5424 -0.6348 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0345 -106.2190 -112.5524 -5.9242 -11.5100 -2.3910

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