GENERAL INFO

Title: 000112491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88044
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: -542.760128218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 3.6559 2.8159 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1090 -80.5649 -74.6027 -6.3648 -3.3030 -6.5778

JOB |

Energies

Energy Value Units
SCF Done: -542.760070962 Eh
Zero-point correction 0.280394 Eh
Thermal correction to Energy 0.296355 Eh
Thermal correction to Enthalpy 0.297299 Eh
Thermal correction to Gibbs Free Energy 0.235804 Eh
Sum of electronic and zero-point Energies -542.479677 Eh
Sum of electronic and thermal Energies -542.463716 Eh
Sum of electronic and thermal Enthalpies -542.462772 Eh
Sum of electronic and thermal Free Energies -542.524267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 -3.4726 -3.0491 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0722 -80.0653 -75.6316 6.3582 3.7609 -7.1261

Report data Creative Commons License
This HTML file Creative Commons License