GENERAL INFO

Title: 000005725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -659.048917996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 -1.9420 -2.0914 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8750 -99.8321 -99.6854 -3.6467 -0.7235 -2.9458

JOB |

Energies

Energy Value Units
SCF Done: -659.048923358 Eh
Zero-point correction 0.328169 Eh
Thermal correction to Energy 0.345712 Eh
Thermal correction to Enthalpy 0.346656 Eh
Thermal correction to Gibbs Free Energy 0.284868 Eh
Sum of electronic and zero-point Energies -658.720754 Eh
Sum of electronic and thermal Energies -658.703212 Eh
Sum of electronic and thermal Enthalpies -658.702268 Eh
Sum of electronic and thermal Free Energies -658.764056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1326 2.0137 2.0211 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8802 -100.0587 -99.4948 3.7604 0.7943 -2.8970

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