GENERAL INFO

Title: 000084467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.897356925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -2.8415 -0.0106 2.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2257 -82.3126 -75.0479 7.3245 0.0325 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -506.897356819 Eh
Zero-point correction 0.305743 Eh
Thermal correction to Energy 0.322037 Eh
Thermal correction to Enthalpy 0.322981 Eh
Thermal correction to Gibbs Free Energy 0.259176 Eh
Sum of electronic and zero-point Energies -506.591614 Eh
Sum of electronic and thermal Energies -506.575320 Eh
Sum of electronic and thermal Enthalpies -506.574376 Eh
Sum of electronic and thermal Free Energies -506.638180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 -2.8416 0.0008 2.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2296 -82.3548 -75.0479 -7.4408 0.0075 0.0052

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