GENERAL INFO

Title: 000250676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.461709902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7520 -2.6453 -1.3633 4.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8711 -101.4414 -124.1775 -3.4114 -9.9881 2.0636

JOB |

Energies

Energy Value Units
SCF Done: -881.461683892 Eh
Zero-point correction 0.340083 Eh
Thermal correction to Energy 0.358567 Eh
Thermal correction to Enthalpy 0.359511 Eh
Thermal correction to Gibbs Free Energy 0.289993 Eh
Sum of electronic and zero-point Energies -881.121601 Eh
Sum of electronic and thermal Energies -881.103117 Eh
Sum of electronic and thermal Enthalpies -881.102172 Eh
Sum of electronic and thermal Free Energies -881.171691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6143 -2.7205 1.4812 4.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3024 -102.4275 -124.0196 4.9813 -10.2499 -2.3878

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