GENERAL INFO

Title: 000032938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -904.878538918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 0.4559 1.4071 1.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1852 -121.0820 -119.6120 -7.7891 5.3449 2.2337

JOB |

Energies

Energy Value Units
SCF Done: -904.878588076 Eh
Zero-point correction 0.390141 Eh
Thermal correction to Energy 0.411899 Eh
Thermal correction to Enthalpy 0.412844 Eh
Thermal correction to Gibbs Free Energy 0.338082 Eh
Sum of electronic and zero-point Energies -904.488447 Eh
Sum of electronic and thermal Energies -904.466689 Eh
Sum of electronic and thermal Enthalpies -904.465744 Eh
Sum of electronic and thermal Free Energies -904.540506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 -0.5605 -1.4093 1.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4541 -119.4668 -120.0676 6.3733 -6.1751 1.6801

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