GENERAL INFO

Title: 000027235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.07239924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9559 1.8422 -0.7643 3.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7043 -119.9921 -137.3273 -0.6209 -13.7261 -11.6042

JOB |

Energies

Energy Value Units
SCF Done: -1018.07240247 Eh
Zero-point correction 0.400411 Eh
Thermal correction to Energy 0.424700 Eh
Thermal correction to Enthalpy 0.425644 Eh
Thermal correction to Gibbs Free Energy 0.342629 Eh
Sum of electronic and zero-point Energies -1017.671991 Eh
Sum of electronic and thermal Energies -1017.647703 Eh
Sum of electronic and thermal Enthalpies -1017.646758 Eh
Sum of electronic and thermal Free Energies -1017.729774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 1.8612 -0.0196 3.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5871 -113.7490 -143.6749 -5.8700 -11.6394 1.2315

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