GENERAL INFO

Title: 000235572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137226
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: -726.853594767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7779 1.7596 2.4457 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6581 -97.7462 -96.5992 -4.3026 -7.1871 1.7209

JOB |

Energies

Energy Value Units
SCF Done: -726.853628646 Eh
Zero-point correction 0.269935 Eh
Thermal correction to Energy 0.285485 Eh
Thermal correction to Enthalpy 0.286429 Eh
Thermal correction to Gibbs Free Energy 0.226423 Eh
Sum of electronic and zero-point Energies -726.583693 Eh
Sum of electronic and thermal Energies -726.568144 Eh
Sum of electronic and thermal Enthalpies -726.567200 Eh
Sum of electronic and thermal Free Energies -726.627205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0975 2.9115 0.0243 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2473 -96.7478 -98.9738 4.0194 -0.8627 0.2123

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