GENERAL INFO

Title: 000295549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.685043422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9577 0.2644 3.6203 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7152 -77.4545 -89.8301 0.2973 13.1296 -3.4719

JOB |

Energies

Energy Value Units
SCF Done: -596.685064016 Eh
Zero-point correction 0.261933 Eh
Thermal correction to Energy 0.277643 Eh
Thermal correction to Enthalpy 0.278587 Eh
Thermal correction to Gibbs Free Energy 0.217810 Eh
Sum of electronic and zero-point Energies -596.423131 Eh
Sum of electronic and thermal Energies -596.407421 Eh
Sum of electronic and thermal Enthalpies -596.406477 Eh
Sum of electronic and thermal Free Energies -596.467254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1748 -0.7110 -3.4314 4.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9110 -76.6703 -89.1340 3.0273 12.8426 0.1560

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