GENERAL INFO

Title: 000295642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186909
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: -726.884945164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 0.3806 -2.6025 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3867 -92.7988 -102.3657 -5.2357 -13.6754 4.7824

JOB |

Energies

Energy Value Units
SCF Done: -726.884949517 Eh
Zero-point correction 0.273657 Eh
Thermal correction to Energy 0.288163 Eh
Thermal correction to Enthalpy 0.289107 Eh
Thermal correction to Gibbs Free Energy 0.230875 Eh
Sum of electronic and zero-point Energies -726.611293 Eh
Sum of electronic and thermal Energies -726.596787 Eh
Sum of electronic and thermal Enthalpies -726.595843 Eh
Sum of electronic and thermal Free Energies -726.654074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 -1.9527 1.8352 2.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7274 -92.1466 -100.7612 13.5717 -3.8833 5.6637

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