GENERAL INFO

Title: 000275310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192058
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: -726.857098215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0781 0.9485 -0.0945 1.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4363 -88.8017 -103.9457 -6.2323 4.1011 -3.2240

JOB |

Energies

Energy Value Units
SCF Done: -726.857196811 Eh
Zero-point correction 0.272501 Eh
Thermal correction to Energy 0.286774 Eh
Thermal correction to Enthalpy 0.287718 Eh
Thermal correction to Gibbs Free Energy 0.230753 Eh
Sum of electronic and zero-point Energies -726.584696 Eh
Sum of electronic and thermal Energies -726.570423 Eh
Sum of electronic and thermal Enthalpies -726.569478 Eh
Sum of electronic and thermal Free Energies -726.626444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0849 -0.9368 0.1168 1.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3834 -88.2525 -104.8031 -6.6509 -1.9011 0.1380

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