GENERAL INFO

Title: 000062661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44200
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: -542.557406793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9981 -0.0732 -1.6673 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1151 -73.0611 -84.4324 1.6054 4.2810 0.8061

JOB |

Energies

Energy Value Units
SCF Done: -542.557375300 Eh
Zero-point correction 0.268766 Eh
Thermal correction to Energy 0.282012 Eh
Thermal correction to Enthalpy 0.282956 Eh
Thermal correction to Gibbs Free Energy 0.228272 Eh
Sum of electronic and zero-point Energies -542.288609 Eh
Sum of electronic and thermal Energies -542.275363 Eh
Sum of electronic and thermal Enthalpies -542.274419 Eh
Sum of electronic and thermal Free Energies -542.329104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 0.0052 1.6705 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5746 -73.1534 -84.2951 -1.3504 4.0080 -1.4193

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