GENERAL INFO

Title: 000231584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O
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: -428.396317592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4324 -2.7294 0.5749 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6389 -69.1948 -63.6312 -1.0667 0.8012 1.6630

JOB |

Energies

Energy Value Units
SCF Done: -428.396287343 Eh
Zero-point correction 0.248792 Eh
Thermal correction to Energy 0.262113 Eh
Thermal correction to Enthalpy 0.263057 Eh
Thermal correction to Gibbs Free Energy 0.209449 Eh
Sum of electronic and zero-point Energies -428.147496 Eh
Sum of electronic and thermal Energies -428.134174 Eh
Sum of electronic and thermal Enthalpies -428.133230 Eh
Sum of electronic and thermal Free Energies -428.186838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3968 2.3335 1.5379 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6476 -67.2240 -65.7605 -0.8239 -1.1748 -3.2582

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