GENERAL INFO

Title: 000276329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.266458289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4676 -1.0654 -3.6323 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7594 -62.1399 -62.5756 3.5307 11.7994 0.5768

JOB |

Energies

Energy Value Units
SCF Done: -443.266431741 Eh
Zero-point correction 0.220803 Eh
Thermal correction to Energy 0.231387 Eh
Thermal correction to Enthalpy 0.232331 Eh
Thermal correction to Gibbs Free Energy 0.184534 Eh
Sum of electronic and zero-point Energies -443.045629 Eh
Sum of electronic and thermal Energies -443.035045 Eh
Sum of electronic and thermal Enthalpies -443.034101 Eh
Sum of electronic and thermal Free Energies -443.081897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 -0.0555 -3.7908 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4692 -62.4901 -62.6650 0.1770 12.4662 0.0000

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