GENERAL INFO

Title: 000026474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.615248072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8435 0.0926 2.7926 2.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8180 -81.8873 -84.6973 -2.5298 9.0362 0.5417

JOB |

Energies

Energy Value Units
SCF Done: -580.615226262 Eh
Zero-point correction 0.273369 Eh
Thermal correction to Energy 0.288351 Eh
Thermal correction to Enthalpy 0.289295 Eh
Thermal correction to Gibbs Free Energy 0.230079 Eh
Sum of electronic and zero-point Energies -580.341857 Eh
Sum of electronic and thermal Energies -580.326875 Eh
Sum of electronic and thermal Enthalpies -580.325931 Eh
Sum of electronic and thermal Free Energies -580.385147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 0.0843 2.7852 2.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1611 -81.6164 -84.4424 -2.7470 -8.5453 -0.2235

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