GENERAL INFO

Title: 000280193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174863
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: -726.837172488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8627 7.4071 -0.6308 8.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8388 -115.5800 -101.8020 8.4781 -3.1774 2.8202

JOB |

Energies

Energy Value Units
SCF Done: -726.837148555 Eh
Zero-point correction 0.272454 Eh
Thermal correction to Energy 0.286686 Eh
Thermal correction to Enthalpy 0.287630 Eh
Thermal correction to Gibbs Free Energy 0.230676 Eh
Sum of electronic and zero-point Energies -726.564695 Eh
Sum of electronic and thermal Energies -726.550463 Eh
Sum of electronic and thermal Enthalpies -726.549518 Eh
Sum of electronic and thermal Free Energies -726.606473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9757 -7.2381 -1.3280 8.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7433 -115.9180 -101.3220 -10.6859 1.0021 -1.3452

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