GENERAL INFO

Title: 000209594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -958.971215904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0178 3.3058 -0.3807 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9057 -135.4532 -129.7514 6.9110 -1.7224 -1.5315

JOB |

Energies

Energy Value Units
SCF Done: -958.971156883 Eh
Zero-point correction 0.385235 Eh
Thermal correction to Energy 0.407581 Eh
Thermal correction to Enthalpy 0.408525 Eh
Thermal correction to Gibbs Free Energy 0.328292 Eh
Sum of electronic and zero-point Energies -958.585922 Eh
Sum of electronic and thermal Energies -958.563576 Eh
Sum of electronic and thermal Enthalpies -958.562632 Eh
Sum of electronic and thermal Free Energies -958.642865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1551 -3.1009 -0.5774 5.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1367 -136.9265 -129.6654 4.6995 1.6509 0.4015

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