GENERAL INFO

Title: 000090775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60468
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: -464.307286438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8360 0.1783 -1.2568 1.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6361 -57.4266 -67.7756 0.0586 -3.4577 -1.8475

JOB |

Energies

Energy Value Units
SCF Done: -464.307280853 Eh
Zero-point correction 0.227390 Eh
Thermal correction to Energy 0.239934 Eh
Thermal correction to Enthalpy 0.240878 Eh
Thermal correction to Gibbs Free Energy 0.188776 Eh
Sum of electronic and zero-point Energies -464.079891 Eh
Sum of electronic and thermal Energies -464.067347 Eh
Sum of electronic and thermal Enthalpies -464.066403 Eh
Sum of electronic and thermal Free Energies -464.118505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -0.0493 -1.2893 1.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5267 -58.0167 -67.3643 -0.1129 3.4904 2.9527

Report data Creative Commons License
This HTML file Creative Commons License