GENERAL INFO

Title: 000226916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143626
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: -596.675319235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3600 0.4510 -3.4412 3.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8250 -82.3395 -88.2482 4.4331 0.4151 6.8999

JOB |

Energies

Energy Value Units
SCF Done: -596.675246335 Eh
Zero-point correction 0.263675 Eh
Thermal correction to Energy 0.278658 Eh
Thermal correction to Enthalpy 0.279602 Eh
Thermal correction to Gibbs Free Energy 0.218691 Eh
Sum of electronic and zero-point Energies -596.411571 Eh
Sum of electronic and thermal Energies -596.396589 Eh
Sum of electronic and thermal Enthalpies -596.395644 Eh
Sum of electronic and thermal Free Energies -596.456555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 -2.1787 -2.6666 3.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4569 -78.7459 -92.3836 2.5944 -3.8762 -3.0634

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