GENERAL INFO

Title: 000221749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130532
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: -734.277678497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 0.8819 1.1800 1.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0362 -99.0532 -108.5710 -3.4365 -3.6269 -4.4975

JOB |

Energies

Energy Value Units
SCF Done: -734.277681646 Eh
Zero-point correction 0.332080 Eh
Thermal correction to Energy 0.351573 Eh
Thermal correction to Enthalpy 0.352518 Eh
Thermal correction to Gibbs Free Energy 0.282983 Eh
Sum of electronic and zero-point Energies -733.945602 Eh
Sum of electronic and thermal Energies -733.926108 Eh
Sum of electronic and thermal Enthalpies -733.925164 Eh
Sum of electronic and thermal Free Energies -733.994699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1695 -0.8828 1.1811 1.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1804 -98.9694 -108.5451 -3.4403 3.5246 4.4408

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