GENERAL INFO

Title: 000222570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132569
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: -956.594578679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -5.5879 0.3920 5.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0240 -134.5667 -126.7221 -0.4402 -4.0194 0.7349

JOB |

Energies

Energy Value Units
SCF Done: -956.594621045 Eh
Zero-point correction 0.339863 Eh
Thermal correction to Energy 0.361906 Eh
Thermal correction to Enthalpy 0.362851 Eh
Thermal correction to Gibbs Free Energy 0.286624 Eh
Sum of electronic and zero-point Energies -956.254758 Eh
Sum of electronic and thermal Energies -956.232715 Eh
Sum of electronic and thermal Enthalpies -956.231770 Eh
Sum of electronic and thermal Free Energies -956.307997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0468 -5.6011 5.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8448 -126.8365 -138.0583 0.8117 -0.0404 -0.0168

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