GENERAL INFO

Title: 000296769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.439083769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0877 -1.8406 1.2474 2.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0228 -72.5297 -67.8069 -9.5659 3.3547 1.6839

JOB |

Energies

Energy Value Units
SCF Done: -482.439125286 Eh
Zero-point correction 0.243047 Eh
Thermal correction to Energy 0.256377 Eh
Thermal correction to Enthalpy 0.257322 Eh
Thermal correction to Gibbs Free Energy 0.202633 Eh
Sum of electronic and zero-point Energies -482.196078 Eh
Sum of electronic and thermal Energies -482.182748 Eh
Sum of electronic and thermal Enthalpies -482.181804 Eh
Sum of electronic and thermal Free Energies -482.236492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 2.1490 0.5302 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5815 -72.1544 -69.3340 8.4303 4.5302 -3.3183

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