GENERAL INFO

Title: 000270915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.989309276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9420 3.6332 -2.9287 8.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2644 -100.4794 -98.3549 18.9583 -13.9863 6.3972

JOB |

Energies

Energy Value Units
SCF Done: -801.989293853 Eh
Zero-point correction 0.273707 Eh
Thermal correction to Energy 0.290626 Eh
Thermal correction to Enthalpy 0.291571 Eh
Thermal correction to Gibbs Free Energy 0.225581 Eh
Sum of electronic and zero-point Energies -801.715587 Eh
Sum of electronic and thermal Energies -801.698668 Eh
Sum of electronic and thermal Enthalpies -801.697723 Eh
Sum of electronic and thermal Free Energies -801.763713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8214 3.6077 3.2299 8.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4782 -100.9813 -99.6930 -19.3274 -15.4989 -7.3208

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