GENERAL INFO

Title: 000276569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.254257387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2018 -1.3013 -1.0570 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9647 -71.1288 -65.5373 -14.8264 -3.9046 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -481.254243859 Eh
Zero-point correction 0.223800 Eh
Thermal correction to Energy 0.235906 Eh
Thermal correction to Enthalpy 0.236850 Eh
Thermal correction to Gibbs Free Energy 0.184149 Eh
Sum of electronic and zero-point Energies -481.030444 Eh
Sum of electronic and thermal Energies -481.018338 Eh
Sum of electronic and thermal Enthalpies -481.017394 Eh
Sum of electronic and thermal Free Energies -481.070095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1863 1.4019 0.9550 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8905 -71.6742 -65.5129 15.1663 3.1295 0.3963

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