GENERAL INFO

Title: 000092112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.739569923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9021 -3.2454 -0.1649 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1841 -134.1204 -129.6393 6.4229 -0.8693 -1.2603

JOB |

Energies

Energy Value Units
SCF Done: -920.739589323 Eh
Zero-point correction 0.371095 Eh
Thermal correction to Energy 0.388893 Eh
Thermal correction to Enthalpy 0.389838 Eh
Thermal correction to Gibbs Free Energy 0.327003 Eh
Sum of electronic and zero-point Energies -920.368495 Eh
Sum of electronic and thermal Energies -920.350696 Eh
Sum of electronic and thermal Enthalpies -920.349752 Eh
Sum of electronic and thermal Free Energies -920.412586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 3.3044 -0.1339 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2828 -134.5296 -129.6534 6.5887 0.8528 1.0870

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