GENERAL INFO

Title: 000116736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.692966618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1485 -1.3897 1.9210 2.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7217 -84.6047 -86.2377 -1.5008 -4.1760 8.7373

JOB |

Energies

Energy Value Units
SCF Done: -543.692952663 Eh
Zero-point correction 0.286926 Eh
Thermal correction to Energy 0.303321 Eh
Thermal correction to Enthalpy 0.304265 Eh
Thermal correction to Gibbs Free Energy 0.239749 Eh
Sum of electronic and zero-point Energies -543.406027 Eh
Sum of electronic and thermal Energies -543.389632 Eh
Sum of electronic and thermal Enthalpies -543.388688 Eh
Sum of electronic and thermal Free Energies -543.453204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9246 -2.0443 1.3812 2.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6035 -90.4549 -79.3065 1.5102 -5.3212 6.5256

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