GENERAL INFO

Title: 000173683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.351367223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3068 -3.1428 1.0623 3.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9760 -102.9810 -97.1305 -16.8922 -2.9814 -1.6859

JOB |

Energies

Energy Value Units
SCF Done: -697.351336234 Eh
Zero-point correction 0.345218 Eh
Thermal correction to Energy 0.365845 Eh
Thermal correction to Enthalpy 0.366789 Eh
Thermal correction to Gibbs Free Energy 0.292830 Eh
Sum of electronic and zero-point Energies -697.006118 Eh
Sum of electronic and thermal Energies -696.985491 Eh
Sum of electronic and thermal Enthalpies -696.984547 Eh
Sum of electronic and thermal Free Energies -697.058506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -3.1315 -0.9927 3.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4098 -101.9593 -97.1678 17.0729 -2.9135 2.4769

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