GENERAL INFO

Title: 000098034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.280936300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4332 -1.2405 0.3443 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2536 -59.6133 -62.1081 3.9500 -0.8054 0.4977

JOB |

Energies

Energy Value Units
SCF Done: -464.280937969 Eh
Zero-point correction 0.229742 Eh
Thermal correction to Energy 0.240726 Eh
Thermal correction to Enthalpy 0.241670 Eh
Thermal correction to Gibbs Free Energy 0.194334 Eh
Sum of electronic and zero-point Energies -464.051196 Eh
Sum of electronic and thermal Energies -464.040212 Eh
Sum of electronic and thermal Enthalpies -464.039268 Eh
Sum of electronic and thermal Free Energies -464.086604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3997 1.3599 0.1892 3.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6648 -60.0346 -61.9876 4.4036 0.2826 -0.6848

Report data Creative Commons License
This HTML file Creative Commons License