GENERAL INFO

Title: 000111660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88390
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: -542.564304372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0579 0.0252 1.7493 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3591 -73.6347 -84.2429 0.0912 1.9483 0.1767

JOB |

Energies

Energy Value Units
SCF Done: -542.564288247 Eh
Zero-point correction 0.265649 Eh
Thermal correction to Energy 0.279148 Eh
Thermal correction to Enthalpy 0.280092 Eh
Thermal correction to Gibbs Free Energy 0.225742 Eh
Sum of electronic and zero-point Energies -542.298639 Eh
Sum of electronic and thermal Energies -542.285140 Eh
Sum of electronic and thermal Enthalpies -542.284196 Eh
Sum of electronic and thermal Free Energies -542.338546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 0.0257 1.7500 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2895 -73.6348 -84.5185 0.0892 1.5841 0.1715

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