GENERAL INFO

Title: 000225122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2
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: -944.143615507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 -1.5144 -0.3805 2.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4503 -126.6607 -145.7776 11.0730 -0.1465 -1.5828

JOB |

Energies

Energy Value Units
SCF Done: -944.143577966 Eh
Zero-point correction 0.417519 Eh
Thermal correction to Energy 0.441647 Eh
Thermal correction to Enthalpy 0.442591 Eh
Thermal correction to Gibbs Free Energy 0.358402 Eh
Sum of electronic and zero-point Energies -943.726059 Eh
Sum of electronic and thermal Energies -943.701931 Eh
Sum of electronic and thermal Enthalpies -943.700987 Eh
Sum of electronic and thermal Free Energies -943.785176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6218 -0.8005 -0.2901 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9267 -131.4577 -145.6942 5.2890 -2.0434 -2.0444

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