GENERAL INFO

Title: 000249148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.550382646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 3.1741 -5.4043 6.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8220 -122.2156 -136.0356 3.7782 0.1578 8.3320

JOB |

Energies

Energy Value Units
SCF Done: -956.550378649 Eh
Zero-point correction 0.340178 Eh
Thermal correction to Energy 0.361959 Eh
Thermal correction to Enthalpy 0.362903 Eh
Thermal correction to Gibbs Free Energy 0.285571 Eh
Sum of electronic and zero-point Energies -956.210200 Eh
Sum of electronic and thermal Energies -956.188420 Eh
Sum of electronic and thermal Enthalpies -956.187476 Eh
Sum of electronic and thermal Free Energies -956.264808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 3.2477 -5.3308 6.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2655 -122.9027 -135.8454 4.9303 -0.8079 8.7541

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