GENERAL INFO

Title: 000296931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189357
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: -427.200647072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 -1.2721 1.0928 1.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5305 -64.8099 -60.9449 1.8236 -3.5548 1.7840

JOB |

Energies

Energy Value Units
SCF Done: -427.200738556 Eh
Zero-point correction 0.233374 Eh
Thermal correction to Energy 0.242831 Eh
Thermal correction to Enthalpy 0.243775 Eh
Thermal correction to Gibbs Free Energy 0.199665 Eh
Sum of electronic and zero-point Energies -426.967365 Eh
Sum of electronic and thermal Energies -426.957908 Eh
Sum of electronic and thermal Enthalpies -426.956964 Eh
Sum of electronic and thermal Free Energies -427.001074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1832 1.2243 -1.1546 1.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3224 -64.7222 -61.2681 -1.5023 3.5536 2.0890

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