GENERAL INFO

Title: 000019835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.714814639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.2553 -2.6394 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5366 -68.6330 -67.1703 -0.0231 0.0051 -3.3880

JOB |

Energies

Energy Value Units
SCF Done: -504.714777399 Eh
Zero-point correction 0.278144 Eh
Thermal correction to Energy 0.293117 Eh
Thermal correction to Enthalpy 0.294061 Eh
Thermal correction to Gibbs Free Energy 0.234330 Eh
Sum of electronic and zero-point Energies -504.436634 Eh
Sum of electronic and thermal Energies -504.421660 Eh
Sum of electronic and thermal Enthalpies -504.420716 Eh
Sum of electronic and thermal Free Energies -504.480448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.4200 2.6183 2.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5373 -68.2074 -67.6919 -0.0046 0.0123 -3.4356

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