GENERAL INFO

Title: 000103463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83687
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: -504.460095428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4360 -1.5681 0.4576 1.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2779 -76.8018 -73.2787 -1.9254 -0.4135 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -504.460076436 Eh
Zero-point correction 0.260989 Eh
Thermal correction to Energy 0.275088 Eh
Thermal correction to Enthalpy 0.276032 Eh
Thermal correction to Gibbs Free Energy 0.219588 Eh
Sum of electronic and zero-point Energies -504.199088 Eh
Sum of electronic and thermal Energies -504.184988 Eh
Sum of electronic and thermal Enthalpies -504.184044 Eh
Sum of electronic and thermal Free Energies -504.240488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4371 1.5002 -0.6456 1.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3508 -76.8278 -73.3092 2.1305 0.4576 0.4802

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