GENERAL INFO

Title: 000103796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83483
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: -542.510025665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0028 -1.1251 2.3896 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9687 -77.3226 -78.3435 -1.6332 8.3449 -1.9717

JOB |

Energies

Energy Value Units
SCF Done: -542.509990936 Eh
Zero-point correction 0.267140 Eh
Thermal correction to Energy 0.280591 Eh
Thermal correction to Enthalpy 0.281536 Eh
Thermal correction to Gibbs Free Energy 0.226254 Eh
Sum of electronic and zero-point Energies -542.242851 Eh
Sum of electronic and thermal Energies -542.229400 Eh
Sum of electronic and thermal Enthalpies -542.228455 Eh
Sum of electronic and thermal Free Energies -542.283737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9556 -2.1885 -1.5404 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7632 -76.1299 -79.9254 5.9834 6.6520 0.3716

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