GENERAL INFO

Title: 000059301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.810282067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1204 -1.3359 -0.7842 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4841 -124.4826 -126.3317 4.4945 2.9960 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -867.810195846 Eh
Zero-point correction 0.392716 Eh
Thermal correction to Energy 0.414834 Eh
Thermal correction to Enthalpy 0.415779 Eh
Thermal correction to Gibbs Free Energy 0.335778 Eh
Sum of electronic and zero-point Energies -867.417480 Eh
Sum of electronic and thermal Energies -867.395362 Eh
Sum of electronic and thermal Enthalpies -867.394417 Eh
Sum of electronic and thermal Free Energies -867.474418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1350 -1.5255 0.1093 2.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9798 -125.0822 -125.9163 -4.7944 1.1940 0.5866

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