GENERAL INFO

Title: 000248834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O
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: -726.842377846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 4.1599 0.5480 4.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5005 -115.7616 -93.3700 -2.3514 -1.5358 5.3199

JOB |

Energies

Energy Value Units
SCF Done: -726.842442374 Eh
Zero-point correction 0.273089 Eh
Thermal correction to Energy 0.287116 Eh
Thermal correction to Enthalpy 0.288061 Eh
Thermal correction to Gibbs Free Energy 0.231867 Eh
Sum of electronic and zero-point Energies -726.569353 Eh
Sum of electronic and thermal Energies -726.555326 Eh
Sum of electronic and thermal Enthalpies -726.554382 Eh
Sum of electronic and thermal Free Energies -726.610575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 -4.1734 -0.0681 4.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5781 -114.3800 -94.9129 2.9914 0.9882 7.7871

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