GENERAL INFO

Title: 000105652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86683
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: -580.836493937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6547 0.1078 -1.5699 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8426 -73.5980 -83.8636 -0.6222 -2.5622 -0.4050

JOB |

Energies

Energy Value Units
SCF Done: -580.836455665 Eh
Zero-point correction 0.287358 Eh
Thermal correction to Energy 0.302984 Eh
Thermal correction to Enthalpy 0.303928 Eh
Thermal correction to Gibbs Free Energy 0.243413 Eh
Sum of electronic and zero-point Energies -580.549098 Eh
Sum of electronic and thermal Energies -580.533472 Eh
Sum of electronic and thermal Enthalpies -580.532528 Eh
Sum of electronic and thermal Free Energies -580.593043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3593 0.3996 -1.6173 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1577 -73.7470 -84.6789 0.8404 -1.8679 1.3015

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