GENERAL INFO

Title: 000104174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83219
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: -579.647511932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 0.2389 1.2929 1.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5647 -77.8396 -84.8978 0.4285 -2.5102 -2.6389

JOB |

Energies

Energy Value Units
SCF Done: -579.647515986 Eh
Zero-point correction 0.267353 Eh
Thermal correction to Energy 0.281621 Eh
Thermal correction to Enthalpy 0.282565 Eh
Thermal correction to Gibbs Free Energy 0.225208 Eh
Sum of electronic and zero-point Energies -579.380163 Eh
Sum of electronic and thermal Energies -579.365895 Eh
Sum of electronic and thermal Enthalpies -579.364951 Eh
Sum of electronic and thermal Free Energies -579.422308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.2468 -1.2938 1.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6025 -77.8714 -84.9038 -0.4156 -2.5239 2.6868

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