GENERAL INFO

Title: 000244767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.806135513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3638 1.0171 -0.0455 1.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4225 -82.6576 -88.5065 9.0176 6.1649 2.3040

JOB |

Energies

Energy Value Units
SCF Done: -597.806068958 Eh
Zero-point correction 0.284570 Eh
Thermal correction to Energy 0.299930 Eh
Thermal correction to Enthalpy 0.300874 Eh
Thermal correction to Gibbs Free Energy 0.240902 Eh
Sum of electronic and zero-point Energies -597.521499 Eh
Sum of electronic and thermal Energies -597.506139 Eh
Sum of electronic and thermal Enthalpies -597.505195 Eh
Sum of electronic and thermal Free Energies -597.565167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3888 -0.9971 -0.1514 1.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6558 -82.9068 -89.0691 9.4578 -5.0421 -1.4206

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