GENERAL INFO

Title: 000139126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -504.507940398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2204 1.1781 -0.8533 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8353 -74.0743 -73.0189 -4.9804 2.9624 1.1873

JOB |

Energies

Energy Value Units
SCF Done: -504.507961169 Eh
Zero-point correction 0.262918 Eh
Thermal correction to Energy 0.275613 Eh
Thermal correction to Enthalpy 0.276557 Eh
Thermal correction to Gibbs Free Energy 0.226187 Eh
Sum of electronic and zero-point Energies -504.245043 Eh
Sum of electronic and thermal Energies -504.232349 Eh
Sum of electronic and thermal Enthalpies -504.231404 Eh
Sum of electronic and thermal Free Energies -504.281774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0618 1.5072 0.9146 3.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8021 -75.3713 -73.1157 6.0659 3.0185 -1.6372

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