GENERAL INFO

Title: 000079552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51306
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: -734.275798458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 -0.2787 1.5026 1.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4904 -94.4602 -106.8470 -2.3885 -9.9501 0.7179

JOB |

Energies

Energy Value Units
SCF Done: -734.275699770 Eh
Zero-point correction 0.334930 Eh
Thermal correction to Energy 0.352706 Eh
Thermal correction to Enthalpy 0.353650 Eh
Thermal correction to Gibbs Free Energy 0.285241 Eh
Sum of electronic and zero-point Energies -733.940769 Eh
Sum of electronic and thermal Energies -733.922994 Eh
Sum of electronic and thermal Enthalpies -733.922050 Eh
Sum of electronic and thermal Free Energies -733.990458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4512 0.3946 -1.5493 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5469 -101.9754 -108.0415 0.7912 -4.0640 8.4918

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