GENERAL INFO

Title: 000278664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.307175940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0913 0.0006 1.6135 1.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0302 -66.8020 -75.9514 0.0031 4.3493 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -503.307176646 Eh
Zero-point correction 0.238558 Eh
Thermal correction to Energy 0.252478 Eh
Thermal correction to Enthalpy 0.253422 Eh
Thermal correction to Gibbs Free Energy 0.199066 Eh
Sum of electronic and zero-point Energies -503.068619 Eh
Sum of electronic and thermal Energies -503.054699 Eh
Sum of electronic and thermal Enthalpies -503.053754 Eh
Sum of electronic and thermal Free Energies -503.108110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0880 1.6136 1.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8020 -68.0031 -76.0595 -0.0003 -0.0045 4.2491

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