GENERAL INFO

Title: 000299193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.872408202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1832 -0.6572 -2.1277 6.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1222 -83.2052 -91.9866 1.9854 -1.4178 0.2774

JOB |

Energies

Energy Value Units
SCF Done: -635.872304841 Eh
Zero-point correction 0.285230 Eh
Thermal correction to Energy 0.303427 Eh
Thermal correction to Enthalpy 0.304372 Eh
Thermal correction to Gibbs Free Energy 0.237621 Eh
Sum of electronic and zero-point Energies -635.587075 Eh
Sum of electronic and thermal Energies -635.568878 Eh
Sum of electronic and thermal Enthalpies -635.567933 Eh
Sum of electronic and thermal Free Energies -635.634684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2896 -0.0047 -1.9023 6.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8959 -82.9359 -92.2710 -0.0046 1.2635 0.0144

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