GENERAL INFO

Title: 000038186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25070
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: -957.799152242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 -5.8893 -1.1346 6.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8416 -123.0913 -128.5075 9.1489 -3.7070 -0.5759

JOB |

Energies

Energy Value Units
SCF Done: -957.799163954 Eh
Zero-point correction 0.367525 Eh
Thermal correction to Energy 0.387108 Eh
Thermal correction to Enthalpy 0.388052 Eh
Thermal correction to Gibbs Free Energy 0.318141 Eh
Sum of electronic and zero-point Energies -957.431639 Eh
Sum of electronic and thermal Energies -957.412056 Eh
Sum of electronic and thermal Enthalpies -957.411112 Eh
Sum of electronic and thermal Free Energies -957.481023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7069 5.9227 -0.4256 6.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4344 -124.2696 -128.2356 10.0014 4.6013 1.0790

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