GENERAL INFO

Title: 000277916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177344
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: -443.252353387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7471 1.9230 1.9933 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3460 -61.2896 -61.8435 8.0199 3.4582 -2.8673

JOB |

Energies

Energy Value Units
SCF Done: -443.252393353 Eh
Zero-point correction 0.221586 Eh
Thermal correction to Energy 0.231898 Eh
Thermal correction to Enthalpy 0.232842 Eh
Thermal correction to Gibbs Free Energy 0.186131 Eh
Sum of electronic and zero-point Energies -443.030807 Eh
Sum of electronic and thermal Energies -443.020496 Eh
Sum of electronic and thermal Enthalpies -443.019552 Eh
Sum of electronic and thermal Free Energies -443.066262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5605 2.2328 2.0132 4.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3252 -62.7116 -61.8506 8.8597 3.3368 -3.2146

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