GENERAL INFO

Title: 000294865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.072656649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6443 0.5492 -1.7855 2.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7133 -61.7079 -68.0344 -2.8452 -4.0764 0.8778

JOB |

Energies

Energy Value Units
SCF Done: -480.072646311 Eh
Zero-point correction 0.200689 Eh
Thermal correction to Energy 0.212597 Eh
Thermal correction to Enthalpy 0.213541 Eh
Thermal correction to Gibbs Free Energy 0.159333 Eh
Sum of electronic and zero-point Energies -479.871958 Eh
Sum of electronic and thermal Energies -479.860050 Eh
Sum of electronic and thermal Enthalpies -479.859105 Eh
Sum of electronic and thermal Free Energies -479.913314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 -0.3450 -1.8913 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7146 -61.7825 -68.3425 -3.1388 3.0538 -0.1328

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