GENERAL INFO

Title: 000155586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.055013594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4628 -1.9571 3.8411 4.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9487 -97.8279 -104.8237 5.0919 -13.5518 3.6347

JOB |

Energies

Energy Value Units
SCF Done: -733.055022472 Eh
Zero-point correction 0.314581 Eh
Thermal correction to Energy 0.330337 Eh
Thermal correction to Enthalpy 0.331281 Eh
Thermal correction to Gibbs Free Energy 0.273134 Eh
Sum of electronic and zero-point Energies -732.740441 Eh
Sum of electronic and thermal Energies -732.724686 Eh
Sum of electronic and thermal Enthalpies -732.723741 Eh
Sum of electronic and thermal Free Energies -732.781888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3716 1.9703 -3.8914 4.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1585 -98.2115 -105.0440 -5.3302 13.3505 4.1287

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