GENERAL INFO

Title: 000098038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.934992188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7613 -0.5717 2.3648 3.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6494 -88.8279 -89.4819 0.7886 2.5207 -5.4064

JOB |

Energies

Energy Value Units
SCF Done: -656.935056886 Eh
Zero-point correction 0.301487 Eh
Thermal correction to Energy 0.317718 Eh
Thermal correction to Enthalpy 0.318663 Eh
Thermal correction to Gibbs Free Energy 0.259213 Eh
Sum of electronic and zero-point Energies -656.633570 Eh
Sum of electronic and thermal Energies -656.617339 Eh
Sum of electronic and thermal Enthalpies -656.616394 Eh
Sum of electronic and thermal Free Energies -656.675844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7388 -0.7470 -2.3322 3.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2437 -87.9879 -90.5480 -0.3594 2.9960 5.2698

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