GENERAL INFO

Title: 000155771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -578.363863407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1636 1.7730 -0.1848 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6046 -82.9633 -77.0873 -13.1856 2.7019 1.1874

JOB |

Energies

Energy Value Units
SCF Done: -578.363848590 Eh
Zero-point correction 0.241091 Eh
Thermal correction to Energy 0.256124 Eh
Thermal correction to Enthalpy 0.257068 Eh
Thermal correction to Gibbs Free Energy 0.196139 Eh
Sum of electronic and zero-point Energies -578.122757 Eh
Sum of electronic and thermal Energies -578.107725 Eh
Sum of electronic and thermal Enthalpies -578.106780 Eh
Sum of electronic and thermal Free Energies -578.167710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2110 1.7217 0.0798 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6782 -82.7012 -76.9634 14.0841 1.7732 -0.7127

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