GENERAL INFO

Title: 000046640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 2
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: -957.788006512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5841 -1.4703 -2.8006 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4236 -124.4695 -132.8006 -12.9766 -13.3565 0.6086

JOB |

Energies

Energy Value Units
SCF Done: -957.788004661 Eh
Zero-point correction 0.362086 Eh
Thermal correction to Energy 0.383997 Eh
Thermal correction to Enthalpy 0.384941 Eh
Thermal correction to Gibbs Free Energy 0.306709 Eh
Sum of electronic and zero-point Energies -957.425918 Eh
Sum of electronic and thermal Energies -957.404008 Eh
Sum of electronic and thermal Enthalpies -957.403064 Eh
Sum of electronic and thermal Free Energies -957.481296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6310 -1.5412 -2.7349 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8123 -124.2504 -133.4450 -13.0328 -11.8850 0.3055

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