GENERAL INFO

Title: 000262984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192555
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: -481.234714025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9168 -1.1151 3.5894 3.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1370 -68.7042 -69.4420 0.4706 6.1893 4.7689

JOB |

Energies

Energy Value Units
SCF Done: -481.234711599 Eh
Zero-point correction 0.223133 Eh
Thermal correction to Energy 0.235477 Eh
Thermal correction to Enthalpy 0.236422 Eh
Thermal correction to Gibbs Free Energy 0.182370 Eh
Sum of electronic and zero-point Energies -481.011578 Eh
Sum of electronic and thermal Energies -480.999234 Eh
Sum of electronic and thermal Enthalpies -480.998290 Eh
Sum of electronic and thermal Free Energies -481.052342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2102 0.9944 -3.5373 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7379 -68.7734 -68.8253 0.2588 -6.9107 4.1011

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