GENERAL INFO

Title: 000111989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88276
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: -504.475520837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1832 -2.5994 -1.1319 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8141 -74.1707 -77.1189 14.7589 3.5678 -1.1077

JOB |

Energies

Energy Value Units
SCF Done: -504.475450010 Eh
Zero-point correction 0.259594 Eh
Thermal correction to Energy 0.274860 Eh
Thermal correction to Enthalpy 0.275804 Eh
Thermal correction to Gibbs Free Energy 0.214667 Eh
Sum of electronic and zero-point Energies -504.215856 Eh
Sum of electronic and thermal Energies -504.200590 Eh
Sum of electronic and thermal Enthalpies -504.199646 Eh
Sum of electronic and thermal Free Energies -504.260783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1701 -2.8454 -0.1635 4.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6825 -75.8409 -75.7022 -15.3393 -3.5816 1.6201

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