GENERAL INFO

Title: 000223295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO
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: -826.170142974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3411 0.3312 -0.5548 1.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9889 -105.6284 -122.3976 -1.1214 4.2412 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -826.170145222 Eh
Zero-point correction 0.323125 Eh
Thermal correction to Energy 0.340103 Eh
Thermal correction to Enthalpy 0.341048 Eh
Thermal correction to Gibbs Free Energy 0.278899 Eh
Sum of electronic and zero-point Energies -825.847020 Eh
Sum of electronic and thermal Energies -825.830042 Eh
Sum of electronic and thermal Enthalpies -825.829098 Eh
Sum of electronic and thermal Free Energies -825.891246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 0.3324 0.5499 1.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5256 -105.5936 -122.4080 1.0284 4.1841 -0.1248

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