GENERAL INFO

Title: 000079877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50987
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: -465.403052623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2474 0.9602 -1.1497 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4124 -63.5742 -65.9689 2.0967 0.5625 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -465.403068239 Eh
Zero-point correction 0.245853 Eh
Thermal correction to Energy 0.259539 Eh
Thermal correction to Enthalpy 0.260483 Eh
Thermal correction to Gibbs Free Energy 0.207643 Eh
Sum of electronic and zero-point Energies -465.157215 Eh
Sum of electronic and thermal Energies -465.143530 Eh
Sum of electronic and thermal Enthalpies -465.142586 Eh
Sum of electronic and thermal Free Energies -465.195425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2330 1.1542 0.9740 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4291 -63.7196 -65.8463 -1.9662 0.9520 -0.3398

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