GENERAL INFO

Title: 000222004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130288
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: -635.922994493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5915 -0.0893 3.6045 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7766 -85.6695 -98.7050 0.8971 0.5196 3.4367

JOB |

Energies

Energy Value Units
SCF Done: -635.922960243 Eh
Zero-point correction 0.292225 Eh
Thermal correction to Energy 0.307444 Eh
Thermal correction to Enthalpy 0.308388 Eh
Thermal correction to Gibbs Free Energy 0.246973 Eh
Sum of electronic and zero-point Energies -635.630735 Eh
Sum of electronic and thermal Energies -635.615516 Eh
Sum of electronic and thermal Enthalpies -635.614572 Eh
Sum of electronic and thermal Free Energies -635.675988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7072 1.0093 -3.4397 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4402 -88.2919 -96.3280 -0.7527 -1.0452 6.3235

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