GENERAL INFO

Title: 000057144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36084
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: -734.199323503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8389 -1.0088 -3.9348 5.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0740 -97.0588 -106.3965 -4.6096 -10.6690 -0.6876

JOB |

Energies

Energy Value Units
SCF Done: -734.199322089 Eh
Zero-point correction 0.334061 Eh
Thermal correction to Energy 0.351554 Eh
Thermal correction to Enthalpy 0.352498 Eh
Thermal correction to Gibbs Free Energy 0.289663 Eh
Sum of electronic and zero-point Energies -733.865261 Eh
Sum of electronic and thermal Energies -733.847768 Eh
Sum of electronic and thermal Enthalpies -733.846824 Eh
Sum of electronic and thermal Free Energies -733.909659 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8658 1.2380 -3.8409 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3361 -97.0188 -106.0155 -5.0244 10.2389 1.0841

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