GENERAL INFO

Title: 000274397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.202258264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2464 -1.6578 -0.0052 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3058 -64.4436 -60.2804 -3.1761 0.9333 -2.1521

JOB |

Energies

Energy Value Units
SCF Done: -427.202211720 Eh
Zero-point correction 0.233007 Eh
Thermal correction to Energy 0.242463 Eh
Thermal correction to Enthalpy 0.243407 Eh
Thermal correction to Gibbs Free Energy 0.199727 Eh
Sum of electronic and zero-point Energies -426.969205 Eh
Sum of electronic and thermal Energies -426.959749 Eh
Sum of electronic and thermal Enthalpies -426.958805 Eh
Sum of electronic and thermal Free Energies -427.002485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2197 1.6547 0.1521 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1691 -64.9336 -59.9435 -3.0009 -1.2719 1.6854

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