GENERAL INFO

Title: 000227243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -441.937327177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 -0.7081 -0.0035 1.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1013 -54.0216 -61.6129 -2.7388 2.7661 -1.2484

JOB |

Energies

Energy Value Units
SCF Done: -441.937311064 Eh
Zero-point correction 0.195071 Eh
Thermal correction to Energy 0.205522 Eh
Thermal correction to Enthalpy 0.206467 Eh
Thermal correction to Gibbs Free Energy 0.159503 Eh
Sum of electronic and zero-point Energies -441.742240 Eh
Sum of electronic and thermal Energies -441.731789 Eh
Sum of electronic and thermal Enthalpies -441.730845 Eh
Sum of electronic and thermal Free Energies -441.777808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8094 -0.7190 0.0164 1.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8062 -54.0622 -61.6544 2.8709 2.7224 1.0838

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