GENERAL INFO

Title: 000296368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186301
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: -826.169343656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6581 4.6092 -0.3265 7.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9462 -113.8637 -126.1635 -3.7856 0.2325 -0.6303

JOB |

Energies

Energy Value Units
SCF Done: -826.169340713 Eh
Zero-point correction 0.319210 Eh
Thermal correction to Energy 0.338882 Eh
Thermal correction to Enthalpy 0.339827 Eh
Thermal correction to Gibbs Free Energy 0.267719 Eh
Sum of electronic and zero-point Energies -825.850130 Eh
Sum of electronic and thermal Energies -825.830458 Eh
Sum of electronic and thermal Enthalpies -825.829514 Eh
Sum of electronic and thermal Free Energies -825.901622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6448 4.6372 0.0075 7.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1303 -114.6196 -126.1924 -4.5954 -0.1985 -0.0784

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