GENERAL INFO

Title: 000221778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130511
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: -734.280034941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8051 -0.6883 -1.6425 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2953 -101.3334 -105.4332 -0.8297 -0.8930 -1.2225

JOB |

Energies

Energy Value Units
SCF Done: -734.279980366 Eh
Zero-point correction 0.334450 Eh
Thermal correction to Energy 0.352467 Eh
Thermal correction to Enthalpy 0.353411 Eh
Thermal correction to Gibbs Free Energy 0.285114 Eh
Sum of electronic and zero-point Energies -733.945530 Eh
Sum of electronic and thermal Energies -733.927513 Eh
Sum of electronic and thermal Enthalpies -733.926569 Eh
Sum of electronic and thermal Free Energies -733.994867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8223 -0.1474 -1.7669 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7901 -101.2642 -105.3296 0.0554 1.7755 -0.9678

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