GENERAL INFO

Title: 000238680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145310
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: -956.666116620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2492 2.1240 0.9398 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5716 -124.7720 -135.3888 3.9279 -1.0248 -4.0601

JOB |

Energies

Energy Value Units
SCF Done: -956.666117788 Eh
Zero-point correction 0.341236 Eh
Thermal correction to Energy 0.361790 Eh
Thermal correction to Enthalpy 0.362734 Eh
Thermal correction to Gibbs Free Energy 0.288691 Eh
Sum of electronic and zero-point Energies -956.324882 Eh
Sum of electronic and thermal Energies -956.304328 Eh
Sum of electronic and thermal Enthalpies -956.303384 Eh
Sum of electronic and thermal Free Energies -956.377427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1333 2.2221 -1.0952 3.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7384 -134.4729 -124.8739 3.3238 -3.7717 -4.7189

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