GENERAL INFO

Title: 000175664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
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: -579.591493878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 -0.3448 1.6251 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4463 -76.4769 -79.5862 3.0476 1.0878 -0.8126

JOB |

Energies

Energy Value Units
SCF Done: -579.591540941 Eh
Zero-point correction 0.264100 Eh
Thermal correction to Energy 0.280209 Eh
Thermal correction to Enthalpy 0.281153 Eh
Thermal correction to Gibbs Free Energy 0.218137 Eh
Sum of electronic and zero-point Energies -579.327441 Eh
Sum of electronic and thermal Energies -579.311332 Eh
Sum of electronic and thermal Enthalpies -579.310388 Eh
Sum of electronic and thermal Free Energies -579.373404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 0.1661 -1.6492 1.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1654 -76.8803 -79.4108 -3.2404 -0.4585 -1.0172

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