GENERAL INFO

Title: 000144684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.514425576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4064 1.9126 1.5795 3.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4631 -78.3686 -74.0393 6.8286 3.8037 -3.7206

JOB |

Energies

Energy Value Units
SCF Done: -504.514482226 Eh
Zero-point correction 0.266575 Eh
Thermal correction to Energy 0.278255 Eh
Thermal correction to Enthalpy 0.279199 Eh
Thermal correction to Gibbs Free Energy 0.229311 Eh
Sum of electronic and zero-point Energies -504.247907 Eh
Sum of electronic and thermal Energies -504.236228 Eh
Sum of electronic and thermal Enthalpies -504.235283 Eh
Sum of electronic and thermal Free Energies -504.285171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 -2.1598 1.5486 3.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1904 -80.0901 -73.8394 6.9336 -3.2757 4.0332

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