GENERAL INFO

Title: 000026067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17208
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: -542.528521481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2609 -0.8945 0.4553 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6486 -72.1122 -82.7763 3.6200 -1.0044 -0.3316

JOB |

Energies

Energy Value Units
SCF Done: -542.528604731 Eh
Zero-point correction 0.270175 Eh
Thermal correction to Energy 0.282641 Eh
Thermal correction to Enthalpy 0.283585 Eh
Thermal correction to Gibbs Free Energy 0.233625 Eh
Sum of electronic and zero-point Energies -542.258430 Eh
Sum of electronic and thermal Energies -542.245964 Eh
Sum of electronic and thermal Enthalpies -542.245019 Eh
Sum of electronic and thermal Free Energies -542.294980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 -0.8756 0.5645 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5056 -72.7511 -82.4756 3.9681 -1.6300 -1.7302

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