GENERAL INFO

Title: 000158036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94745
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: -659.063987005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7083 2.9899 -0.0691 3.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4810 -105.8253 -93.9839 -1.1026 0.1427 -1.3171

JOB |

Energies

Energy Value Units
SCF Done: -659.063921867 Eh
Zero-point correction 0.330054 Eh
Thermal correction to Energy 0.346464 Eh
Thermal correction to Enthalpy 0.347409 Eh
Thermal correction to Gibbs Free Energy 0.287396 Eh
Sum of electronic and zero-point Energies -658.733867 Eh
Sum of electronic and thermal Energies -658.717458 Eh
Sum of electronic and thermal Enthalpies -658.716513 Eh
Sum of electronic and thermal Free Energies -658.776526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 -2.9689 0.1883 3.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5404 -106.0268 -93.8880 1.3319 -0.1732 -0.7703

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