GENERAL INFO

Title: 000091181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -465.475094904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2184 1.9557 -1.2342 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4621 -65.5470 -62.2030 -6.4775 -3.7572 1.3447

JOB |

Energies

Energy Value Units
SCF Done: -465.475097671 Eh
Zero-point correction 0.248705 Eh
Thermal correction to Energy 0.262334 Eh
Thermal correction to Enthalpy 0.263278 Eh
Thermal correction to Gibbs Free Energy 0.208232 Eh
Sum of electronic and zero-point Energies -465.226393 Eh
Sum of electronic and thermal Energies -465.212764 Eh
Sum of electronic and thermal Enthalpies -465.211820 Eh
Sum of electronic and thermal Free Energies -465.266865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 1.9358 -1.2767 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5071 -65.5120 -62.2276 -6.5044 -3.6191 1.3989

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