GENERAL INFO

Title: 000107381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.760757284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6364 -1.4420 -0.2574 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4628 -82.9967 -91.3517 -2.1335 3.4616 -2.3645

JOB |

Energies

Energy Value Units
SCF Done: -655.760774320 Eh
Zero-point correction 0.279917 Eh
Thermal correction to Energy 0.294544 Eh
Thermal correction to Enthalpy 0.295488 Eh
Thermal correction to Gibbs Free Energy 0.239137 Eh
Sum of electronic and zero-point Energies -655.480857 Eh
Sum of electronic and thermal Energies -655.466230 Eh
Sum of electronic and thermal Enthalpies -655.465286 Eh
Sum of electronic and thermal Free Energies -655.521637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6238 -1.4586 -0.2427 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0200 -83.1138 -91.2198 -1.9275 3.5622 -2.4743

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