GENERAL INFO

Title: 000074901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.803328878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8750 -1.7641 0.3823 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3815 -80.9829 -74.9278 -2.4874 -0.1186 1.7917

JOB |

Energies

Energy Value Units
SCF Done: -542.803321037 Eh
Zero-point correction 0.282717 Eh
Thermal correction to Energy 0.298470 Eh
Thermal correction to Enthalpy 0.299414 Eh
Thermal correction to Gibbs Free Energy 0.237111 Eh
Sum of electronic and zero-point Energies -542.520604 Eh
Sum of electronic and thermal Energies -542.504851 Eh
Sum of electronic and thermal Enthalpies -542.503907 Eh
Sum of electronic and thermal Free Energies -542.566210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -1.7564 0.4468 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3343 -80.8436 -75.0340 -2.3486 -0.0488 1.9247

Report data Creative Commons License
This HTML file Creative Commons License