GENERAL INFO

Title: 000033736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21655
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: -655.739850088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1903 1.0438 -1.3691 1.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4771 -96.2727 -90.3066 -22.8689 -5.8276 -0.2507

JOB |

Energies

Energy Value Units
SCF Done: -655.739848667 Eh
Zero-point correction 0.276085 Eh
Thermal correction to Energy 0.292616 Eh
Thermal correction to Enthalpy 0.293560 Eh
Thermal correction to Gibbs Free Energy 0.231992 Eh
Sum of electronic and zero-point Energies -655.463764 Eh
Sum of electronic and thermal Energies -655.447233 Eh
Sum of electronic and thermal Enthalpies -655.446289 Eh
Sum of electronic and thermal Free Energies -655.507857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1945 -1.0302 -1.3789 1.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1719 -96.5692 -90.4297 -22.9361 5.6566 0.3041

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