GENERAL INFO

Title: 000050006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33115
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: -542.808237523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2734 -0.3636 -1.7137 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4398 -70.2735 -79.7199 -1.6387 7.3004 -1.6777

JOB |

Energies

Energy Value Units
SCF Done: -542.808227701 Eh
Zero-point correction 0.281757 Eh
Thermal correction to Energy 0.297618 Eh
Thermal correction to Enthalpy 0.298562 Eh
Thermal correction to Gibbs Free Energy 0.236605 Eh
Sum of electronic and zero-point Energies -542.526471 Eh
Sum of electronic and thermal Energies -542.510610 Eh
Sum of electronic and thermal Enthalpies -542.509666 Eh
Sum of electronic and thermal Free Energies -542.571623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2182 -0.4423 -1.7353 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3593 -70.2079 -80.1149 -1.1227 7.3339 -2.1561

Report data Creative Commons License
This HTML file Creative Commons License