GENERAL INFO

Title: 000284636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.653847259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0954 -3.3957 0.4586 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7334 -120.4173 -129.4575 0.3099 -0.0771 -1.6531

JOB |

Energies

Energy Value Units
SCF Done: -866.653745200 Eh
Zero-point correction 0.376923 Eh
Thermal correction to Energy 0.394313 Eh
Thermal correction to Enthalpy 0.395257 Eh
Thermal correction to Gibbs Free Energy 0.330860 Eh
Sum of electronic and zero-point Energies -866.276823 Eh
Sum of electronic and thermal Energies -866.259433 Eh
Sum of electronic and thermal Enthalpies -866.258488 Eh
Sum of electronic and thermal Free Energies -866.322885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 3.4252 -0.0802 3.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6992 -120.2063 -129.7485 -0.1220 0.0661 0.1469

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