GENERAL INFO

Title: 000294553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.900084211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3971 1.1024 1.2660 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7899 -80.3670 -88.6432 4.4196 3.5227 -1.1538

JOB |

Energies

Energy Value Units
SCF Done: -618.900048712 Eh
Zero-point correction 0.295986 Eh
Thermal correction to Energy 0.311777 Eh
Thermal correction to Enthalpy 0.312721 Eh
Thermal correction to Gibbs Free Energy 0.251624 Eh
Sum of electronic and zero-point Energies -618.604063 Eh
Sum of electronic and thermal Energies -618.588272 Eh
Sum of electronic and thermal Enthalpies -618.587328 Eh
Sum of electronic and thermal Free Energies -618.648425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 -1.1039 -1.3085 1.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7013 -81.0168 -89.3688 -4.2335 -2.6702 -1.7895

Report data Creative Commons License
This HTML file Creative Commons License