GENERAL INFO

Title: 000233190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135568
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: -596.621586231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6461 -1.0862 0.4797 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0086 -83.5661 -83.9141 4.0808 0.1704 3.1507

JOB |

Energies

Energy Value Units
SCF Done: -596.621575767 Eh
Zero-point correction 0.265674 Eh
Thermal correction to Energy 0.278821 Eh
Thermal correction to Enthalpy 0.279765 Eh
Thermal correction to Gibbs Free Energy 0.224962 Eh
Sum of electronic and zero-point Energies -596.355901 Eh
Sum of electronic and thermal Energies -596.342755 Eh
Sum of electronic and thermal Enthalpies -596.341811 Eh
Sum of electronic and thermal Free Energies -596.396614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6538 -1.0531 0.5249 2.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7031 -83.2040 -84.2198 4.3225 -0.1871 3.1220

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