GENERAL INFO

Title: 000034235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.093920719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3518 1.3915 0.0334 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6495 -60.5050 -64.3223 -1.2967 -3.6753 0.4886

JOB |

Energies

Energy Value Units
SCF Done: -463.093914223 Eh
Zero-point correction 0.207811 Eh
Thermal correction to Energy 0.217457 Eh
Thermal correction to Enthalpy 0.218402 Eh
Thermal correction to Gibbs Free Energy 0.174280 Eh
Sum of electronic and zero-point Energies -462.886103 Eh
Sum of electronic and thermal Energies -462.876457 Eh
Sum of electronic and thermal Enthalpies -462.875513 Eh
Sum of electronic and thermal Free Energies -462.919634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3567 1.3808 -0.1329 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4976 -60.5083 -64.4476 1.1456 -3.5516 -0.6500

Report data Creative Commons License
This HTML file Creative Commons License