GENERAL INFO

Title: 000265981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -599.024168458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7596 0.6733 -1.1313 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7572 -82.5788 -91.0123 2.2666 -4.2529 0.5390

JOB |

Energies

Energy Value Units
SCF Done: -599.024186393 Eh
Zero-point correction 0.314334 Eh
Thermal correction to Energy 0.326769 Eh
Thermal correction to Enthalpy 0.327714 Eh
Thermal correction to Gibbs Free Energy 0.275779 Eh
Sum of electronic and zero-point Energies -598.709852 Eh
Sum of electronic and thermal Energies -598.697417 Eh
Sum of electronic and thermal Enthalpies -598.696473 Eh
Sum of electronic and thermal Free Energies -598.748408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7530 -0.7042 1.1167 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7394 -82.6269 -90.9943 -2.3854 4.1981 0.7571

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