GENERAL INFO

Title: 000091127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.614936675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6264 0.0991 -1.2040 1.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4096 -75.8004 -82.8091 -1.5563 2.1131 1.8461

JOB |

Energies

Energy Value Units
SCF Done: -579.614902269 Eh
Zero-point correction 0.263121 Eh
Thermal correction to Energy 0.279472 Eh
Thermal correction to Enthalpy 0.280416 Eh
Thermal correction to Gibbs Free Energy 0.218722 Eh
Sum of electronic and zero-point Energies -579.351781 Eh
Sum of electronic and thermal Energies -579.335430 Eh
Sum of electronic and thermal Enthalpies -579.334486 Eh
Sum of electronic and thermal Free Energies -579.396180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 0.2079 -1.1639 1.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7734 -75.3207 -82.8105 -1.0990 -2.9637 0.2425

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