GENERAL INFO

Title: 000075200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -541.619518241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4213 -1.3295 0.5603 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6382 -79.0469 -74.2735 3.1262 -1.5230 2.4121

JOB |

Energies

Energy Value Units
SCF Done: -541.619553583 Eh
Zero-point correction 0.264096 Eh
Thermal correction to Energy 0.277038 Eh
Thermal correction to Enthalpy 0.277982 Eh
Thermal correction to Gibbs Free Energy 0.222813 Eh
Sum of electronic and zero-point Energies -541.355458 Eh
Sum of electronic and thermal Energies -541.342516 Eh
Sum of electronic and thermal Enthalpies -541.341572 Eh
Sum of electronic and thermal Free Energies -541.396741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 -1.3403 0.5507 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5321 -79.2270 -74.2347 2.9850 -1.4733 2.4089

Report data Creative Commons License
This HTML file Creative Commons License