GENERAL INFO

Title: 000254611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157182
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: -596.620868697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5302 0.2813 -1.0664 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4448 -81.8720 -86.8579 1.9893 1.5961 1.6457

JOB |

Energies

Energy Value Units
SCF Done: -596.620809101 Eh
Zero-point correction 0.264753 Eh
Thermal correction to Energy 0.278302 Eh
Thermal correction to Enthalpy 0.279246 Eh
Thermal correction to Gibbs Free Energy 0.223720 Eh
Sum of electronic and zero-point Energies -596.356056 Eh
Sum of electronic and thermal Energies -596.342507 Eh
Sum of electronic and thermal Enthalpies -596.341563 Eh
Sum of electronic and thermal Free Energies -596.397089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 -0.4998 -1.2536 1.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7788 -84.6764 -84.9889 0.1508 -0.0974 -2.6080

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