GENERAL INFO

Title: 000274464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169865
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: -427.133283132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7796 1.3439 0.4685 2.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5410 -63.5732 -61.0070 3.6688 3.1436 -2.5069

JOB |

Energies

Energy Value Units
SCF Done: -427.133295844 Eh
Zero-point correction 0.224477 Eh
Thermal correction to Energy 0.238086 Eh
Thermal correction to Enthalpy 0.239030 Eh
Thermal correction to Gibbs Free Energy 0.183855 Eh
Sum of electronic and zero-point Energies -426.908819 Eh
Sum of electronic and thermal Energies -426.895210 Eh
Sum of electronic and thermal Enthalpies -426.894266 Eh
Sum of electronic and thermal Free Energies -426.949441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7857 -1.1325 -0.8488 2.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5361 -61.8788 -62.6918 -2.5477 -4.1260 -2.7774

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