GENERAL INFO

Title: 000130247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.225390180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8882 3.7198 1.3123 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4423 -100.0984 -111.8618 -0.5573 -2.5412 -2.1769

JOB |

Energies

Energy Value Units
SCF Done: -734.225383157 Eh
Zero-point correction 0.332339 Eh
Thermal correction to Energy 0.351041 Eh
Thermal correction to Enthalpy 0.351985 Eh
Thermal correction to Gibbs Free Energy 0.287462 Eh
Sum of electronic and zero-point Energies -733.893044 Eh
Sum of electronic and thermal Energies -733.874342 Eh
Sum of electronic and thermal Enthalpies -733.873398 Eh
Sum of electronic and thermal Free Energies -733.937921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 3.7096 -1.3220 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4794 -99.5930 -111.8585 0.4274 -2.4778 2.0450

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