GENERAL INFO

Title: 000152970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: -826.141105751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3833 3.9705 0.6334 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4171 -114.3335 -121.0744 2.0657 -3.0182 -0.6552

JOB |

Energies

Energy Value Units
SCF Done: -826.141104836 Eh
Zero-point correction 0.322251 Eh
Thermal correction to Energy 0.339088 Eh
Thermal correction to Enthalpy 0.340033 Eh
Thermal correction to Gibbs Free Energy 0.278748 Eh
Sum of electronic and zero-point Energies -825.818854 Eh
Sum of electronic and thermal Energies -825.802016 Eh
Sum of electronic and thermal Enthalpies -825.801072 Eh
Sum of electronic and thermal Free Energies -825.862357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -3.9688 -0.6372 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3966 -115.0016 -121.0761 -2.0803 2.9582 -0.6504

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