GENERAL INFO

Title: 000275048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.283174172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -0.8685 2.2947 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2882 -60.1212 -60.8824 0.4412 5.3269 2.6254

JOB |

Energies

Energy Value Units
SCF Done: -464.283154306 Eh
Zero-point correction 0.230167 Eh
Thermal correction to Energy 0.241160 Eh
Thermal correction to Enthalpy 0.242104 Eh
Thermal correction to Gibbs Free Energy 0.194246 Eh
Sum of electronic and zero-point Energies -464.052987 Eh
Sum of electronic and thermal Energies -464.041995 Eh
Sum of electronic and thermal Enthalpies -464.041050 Eh
Sum of electronic and thermal Free Energies -464.088908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 -0.9516 -2.2813 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0912 -60.2668 -60.8099 -0.1861 5.3149 -2.7070

Report data Creative Commons License
This HTML file Creative Commons License