GENERAL INFO

Title: 000227870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142835
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: -596.678216394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 -3.7251 0.8605 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9104 -85.9410 -87.3525 11.8440 -2.5259 -0.7841

JOB |

Energies

Energy Value Units
SCF Done: -596.678213258 Eh
Zero-point correction 0.263502 Eh
Thermal correction to Energy 0.278556 Eh
Thermal correction to Enthalpy 0.279500 Eh
Thermal correction to Gibbs Free Energy 0.219648 Eh
Sum of electronic and zero-point Energies -596.414712 Eh
Sum of electronic and thermal Energies -596.399657 Eh
Sum of electronic and thermal Enthalpies -596.398713 Eh
Sum of electronic and thermal Free Energies -596.458565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5300 -3.6419 -1.1169 4.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1273 -84.5370 -88.0182 11.5400 3.6314 -0.1783

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