GENERAL INFO

Title: 000234683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138015
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: -596.681004060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 2.1584 -2.6414 3.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8362 -84.6936 -88.1341 -1.9091 3.3211 -0.8287

JOB |

Energies

Energy Value Units
SCF Done: -596.680990040 Eh
Zero-point correction 0.262709 Eh
Thermal correction to Energy 0.276243 Eh
Thermal correction to Enthalpy 0.277187 Eh
Thermal correction to Gibbs Free Energy 0.222080 Eh
Sum of electronic and zero-point Energies -596.418281 Eh
Sum of electronic and thermal Energies -596.404747 Eh
Sum of electronic and thermal Enthalpies -596.403803 Eh
Sum of electronic and thermal Free Energies -596.458910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.6611 -2.1339 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8479 -84.6163 -88.5507 -2.3079 2.4536 0.1194

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