GENERAL INFO

Title: 000221750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.280545182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 -0.7220 1.0113 1.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8824 -101.7546 -106.6788 -1.9552 4.0971 6.6687

JOB |

Energies

Energy Value Units
SCF Done: -734.280541599 Eh
Zero-point correction 0.331834 Eh
Thermal correction to Energy 0.350402 Eh
Thermal correction to Enthalpy 0.351347 Eh
Thermal correction to Gibbs Free Energy 0.284965 Eh
Sum of electronic and zero-point Energies -733.948707 Eh
Sum of electronic and thermal Energies -733.930139 Eh
Sum of electronic and thermal Enthalpies -733.929195 Eh
Sum of electronic and thermal Free Energies -733.995577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0868 -0.1904 -1.2277 1.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8539 -97.4680 -110.8964 -1.5010 -4.1470 -2.2595

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