GENERAL INFO

Title: 000106531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84423
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: -542.746672776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4047 -1.1924 -1.5828 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2820 -70.5330 -76.3486 0.5369 1.4943 2.4498

JOB |

Energies

Energy Value Units
SCF Done: -542.746670662 Eh
Zero-point correction 0.280807 Eh
Thermal correction to Energy 0.296991 Eh
Thermal correction to Enthalpy 0.297935 Eh
Thermal correction to Gibbs Free Energy 0.233532 Eh
Sum of electronic and zero-point Energies -542.465863 Eh
Sum of electronic and thermal Energies -542.449680 Eh
Sum of electronic and thermal Enthalpies -542.448736 Eh
Sum of electronic and thermal Free Energies -542.513139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 -1.0627 1.5840 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2996 -70.5769 -76.3115 -0.2404 1.8539 -2.1699

Report data Creative Commons License
This HTML file Creative Commons License