GENERAL INFO

Title: 000289302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183490
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: -443.224073457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9016 0.2384 -0.4679 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3189 -62.7435 -65.4161 -0.6951 1.5794 2.2705

JOB |

Energies

Energy Value Units
SCF Done: -443.224104171 Eh
Zero-point correction 0.216669 Eh
Thermal correction to Energy 0.227548 Eh
Thermal correction to Enthalpy 0.228492 Eh
Thermal correction to Gibbs Free Energy 0.180746 Eh
Sum of electronic and zero-point Energies -443.007435 Eh
Sum of electronic and thermal Energies -442.996556 Eh
Sum of electronic and thermal Enthalpies -442.995612 Eh
Sum of electronic and thermal Free Energies -443.043358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9085 -0.0048 0.5125 1.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2699 -61.4504 -66.7442 0.0136 -1.5616 0.0517

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