GENERAL INFO

Title: 000103735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83512
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: -580.842078741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0297 -1.3266 1.3678 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0491 -83.6725 -83.2828 2.7796 -1.0530 2.1994

JOB |

Energies

Energy Value Units
SCF Done: -580.841977828 Eh
Zero-point correction 0.286887 Eh
Thermal correction to Energy 0.302805 Eh
Thermal correction to Enthalpy 0.303749 Eh
Thermal correction to Gibbs Free Energy 0.242655 Eh
Sum of electronic and zero-point Energies -580.555091 Eh
Sum of electronic and thermal Energies -580.539173 Eh
Sum of electronic and thermal Enthalpies -580.538229 Eh
Sum of electronic and thermal Free Energies -580.599322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.9814 1.6337 1.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9389 -82.7452 -84.4591 2.1977 1.6154 -2.1340

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