GENERAL INFO

Title: 000296762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189516
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: -826.136229932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4146 0.9163 -2.8279 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3691 -111.3207 -113.0790 -2.3665 -0.6451 4.9826

JOB |

Energies

Energy Value Units
SCF Done: -826.136264175 Eh
Zero-point correction 0.319233 Eh
Thermal correction to Energy 0.338094 Eh
Thermal correction to Enthalpy 0.339038 Eh
Thermal correction to Gibbs Free Energy 0.270045 Eh
Sum of electronic and zero-point Energies -825.817032 Eh
Sum of electronic and thermal Energies -825.798171 Eh
Sum of electronic and thermal Enthalpies -825.797226 Eh
Sum of electronic and thermal Free Energies -825.866219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3242 0.4001 -2.9878 3.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9241 -110.6337 -115.0279 -0.7652 1.5249 -3.1733

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