GENERAL INFO

Title: 000246894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151355
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: -596.677064304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5644 3.5732 -1.2619 4.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9412 -90.5413 -81.1942 -5.1540 1.5624 4.2869

JOB |

Energies

Energy Value Units
SCF Done: -596.677080841 Eh
Zero-point correction 0.262985 Eh
Thermal correction to Energy 0.277638 Eh
Thermal correction to Enthalpy 0.278582 Eh
Thermal correction to Gibbs Free Energy 0.220316 Eh
Sum of electronic and zero-point Energies -596.414096 Eh
Sum of electronic and thermal Energies -596.399443 Eh
Sum of electronic and thermal Enthalpies -596.398498 Eh
Sum of electronic and thermal Free Energies -596.456765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1823 -3.4700 -0.0349 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6152 -90.1561 -79.4919 -5.1619 -0.1299 0.0258

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