GENERAL INFO

Title: 000245711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.821704797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6870 -0.2080 0.0658 0.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5297 -78.7765 -84.5023 -3.9402 0.1060 -6.2712

JOB |

Energies

Energy Value Units
SCF Done: -597.821756434 Eh
Zero-point correction 0.284105 Eh
Thermal correction to Energy 0.299807 Eh
Thermal correction to Enthalpy 0.300751 Eh
Thermal correction to Gibbs Free Energy 0.240884 Eh
Sum of electronic and zero-point Energies -597.537651 Eh
Sum of electronic and thermal Energies -597.521950 Eh
Sum of electronic and thermal Enthalpies -597.521005 Eh
Sum of electronic and thermal Free Energies -597.580873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6959 0.1530 0.1100 0.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9521 -76.8761 -86.7445 2.6762 3.2272 4.6703

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