GENERAL INFO

Title: 000144548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77122
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: -465.460248708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 -0.2064 -0.2456 0.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7511 -63.1701 -63.2561 -2.5588 -2.3380 -3.6955

JOB |

Energies

Energy Value Units
SCF Done: -465.460238124 Eh
Zero-point correction 0.248083 Eh
Thermal correction to Energy 0.261627 Eh
Thermal correction to Enthalpy 0.262571 Eh
Thermal correction to Gibbs Free Energy 0.209605 Eh
Sum of electronic and zero-point Energies -465.212155 Eh
Sum of electronic and thermal Energies -465.198611 Eh
Sum of electronic and thermal Enthalpies -465.197667 Eh
Sum of electronic and thermal Free Energies -465.250633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 -0.2004 -0.2502 0.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7379 -63.0021 -63.4245 -2.5085 -2.3964 -3.6893

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