GENERAL INFO

Title: 000023787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.167938702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6714 3.8365 0.5704 16.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9229 -97.7631 -114.0151 -21.9660 -5.0275 5.9965

JOB |

Energies

Energy Value Units
SCF Done: -868.167786182 Eh
Zero-point correction 0.407007 Eh
Thermal correction to Energy 0.428188 Eh
Thermal correction to Enthalpy 0.429132 Eh
Thermal correction to Gibbs Free Energy 0.355684 Eh
Sum of electronic and zero-point Energies -867.760779 Eh
Sum of electronic and thermal Energies -867.739598 Eh
Sum of electronic and thermal Enthalpies -867.738654 Eh
Sum of electronic and thermal Free Energies -867.812102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3636 -2.8490 -0.4654 14.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4843 -105.7906 -115.0122 3.5249 -2.0006 3.0662

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