GENERAL INFO

Title: 000091375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59117
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: -580.823608032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 -1.9059 -0.5761 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6581 -86.2615 -76.5648 -6.3967 0.5445 2.9072

JOB |

Energies

Energy Value Units
SCF Done: -580.823595749 Eh
Zero-point correction 0.286135 Eh
Thermal correction to Energy 0.302547 Eh
Thermal correction to Enthalpy 0.303491 Eh
Thermal correction to Gibbs Free Energy 0.241172 Eh
Sum of electronic and zero-point Energies -580.537461 Eh
Sum of electronic and thermal Energies -580.521049 Eh
Sum of electronic and thermal Enthalpies -580.520104 Eh
Sum of electronic and thermal Free Energies -580.582424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4954 1.9316 -0.4814 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6130 -85.9164 -76.8996 -6.2901 -0.8975 -3.3581

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