GENERAL INFO

Title: 000085855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53971
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: -541.588834716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 1.2996 -0.6819 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1544 -78.6659 -74.4841 -5.6773 2.1881 1.9373

JOB |

Energies

Energy Value Units
SCF Done: -541.588857814 Eh
Zero-point correction 0.259543 Eh
Thermal correction to Energy 0.274674 Eh
Thermal correction to Enthalpy 0.275618 Eh
Thermal correction to Gibbs Free Energy 0.214056 Eh
Sum of electronic and zero-point Energies -541.329314 Eh
Sum of electronic and thermal Energies -541.314184 Eh
Sum of electronic and thermal Enthalpies -541.313240 Eh
Sum of electronic and thermal Free Energies -541.374802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 -1.4513 0.2114 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3031 -79.4299 -73.7161 6.2603 -0.2108 0.1335

Report data Creative Commons License
This HTML file Creative Commons License