GENERAL INFO

Title: 000212088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.785128510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4252 -1.3678 -2.1463 2.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8424 -122.9814 -124.1988 7.0747 8.9709 -6.6536

JOB |

Energies

Energy Value Units
SCF Done: -867.785092230 Eh
Zero-point correction 0.393814 Eh
Thermal correction to Energy 0.414859 Eh
Thermal correction to Enthalpy 0.415803 Eh
Thermal correction to Gibbs Free Energy 0.341130 Eh
Sum of electronic and zero-point Energies -867.391278 Eh
Sum of electronic and thermal Energies -867.370233 Eh
Sum of electronic and thermal Enthalpies -867.369289 Eh
Sum of electronic and thermal Free Energies -867.443962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 -1.4557 -2.0667 2.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6221 -123.5614 -123.3409 7.1158 8.3570 -6.5507

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