GENERAL INFO

Title: 000007778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.823527651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6567 -0.9340 0.7968 2.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0349 -79.7362 -83.4150 -3.0839 9.0849 1.1694

JOB |

Energies

Energy Value Units
SCF Done: -580.823523763 Eh
Zero-point correction 0.287182 Eh
Thermal correction to Energy 0.303712 Eh
Thermal correction to Enthalpy 0.304656 Eh
Thermal correction to Gibbs Free Energy 0.240273 Eh
Sum of electronic and zero-point Energies -580.536342 Eh
Sum of electronic and thermal Energies -580.519812 Eh
Sum of electronic and thermal Enthalpies -580.518868 Eh
Sum of electronic and thermal Free Energies -580.583251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6479 0.9090 -0.8536 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0477 -79.7061 -83.5994 2.7999 -9.2381 1.0658

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