GENERAL INFO

Title: 000229871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141278
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: -597.820367211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5009 1.9113 -1.9007 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7540 -83.5028 -91.3176 -0.6472 -1.9848 4.2621

JOB |

Energies

Energy Value Units
SCF Done: -597.820453064 Eh
Zero-point correction 0.285010 Eh
Thermal correction to Energy 0.299727 Eh
Thermal correction to Enthalpy 0.300671 Eh
Thermal correction to Gibbs Free Energy 0.244374 Eh
Sum of electronic and zero-point Energies -597.535443 Eh
Sum of electronic and thermal Energies -597.520726 Eh
Sum of electronic and thermal Enthalpies -597.519782 Eh
Sum of electronic and thermal Free Energies -597.576079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5166 2.1083 1.6562 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5454 -85.1288 -89.9622 -0.3033 -2.0315 -5.2819

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