GENERAL INFO

Title: 000106700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.526535625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2020 1.1856 -0.7205 1.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1635 -76.6292 -79.1912 -4.0267 2.3412 0.2568

JOB |

Energies

Energy Value Units
SCF Done: -542.526567880 Eh
Zero-point correction 0.272352 Eh
Thermal correction to Energy 0.284111 Eh
Thermal correction to Enthalpy 0.285055 Eh
Thermal correction to Gibbs Free Energy 0.234463 Eh
Sum of electronic and zero-point Energies -542.254216 Eh
Sum of electronic and thermal Energies -542.242457 Eh
Sum of electronic and thermal Enthalpies -542.241513 Eh
Sum of electronic and thermal Free Energies -542.292105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1874 -1.1988 -0.7023 1.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0205 -76.8270 -79.1540 -3.9643 -2.1937 -0.3243

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