GENERAL INFO

Title: 000085813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.734449355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 -4.3147 -0.1922 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1586 -110.7208 -86.9680 6.3294 -11.1444 3.3847

JOB |

Energies

Energy Value Units
SCF Done: -688.734418323 Eh
Zero-point correction 0.262997 Eh
Thermal correction to Energy 0.278553 Eh
Thermal correction to Enthalpy 0.279497 Eh
Thermal correction to Gibbs Free Energy 0.217721 Eh
Sum of electronic and zero-point Energies -688.471421 Eh
Sum of electronic and thermal Energies -688.455866 Eh
Sum of electronic and thermal Enthalpies -688.454921 Eh
Sum of electronic and thermal Free Energies -688.516697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7209 -4.2921 0.6189 4.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4228 -109.5278 -89.5686 3.4999 -11.7896 7.8459

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