GENERAL INFO

Title: 000221995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130304
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: -596.673659581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5489 2.4638 1.1039 3.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8726 -84.6399 -84.4104 -9.9738 2.3029 -1.6254

JOB |

Energies

Energy Value Units
SCF Done: -596.673687678 Eh
Zero-point correction 0.264735 Eh
Thermal correction to Energy 0.279308 Eh
Thermal correction to Enthalpy 0.280253 Eh
Thermal correction to Gibbs Free Energy 0.220013 Eh
Sum of electronic and zero-point Energies -596.408953 Eh
Sum of electronic and thermal Energies -596.394379 Eh
Sum of electronic and thermal Enthalpies -596.393435 Eh
Sum of electronic and thermal Free Energies -596.453674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5041 2.3561 -1.4013 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9727 -84.2834 -84.7868 9.5923 1.3860 2.0533

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