GENERAL INFO

Title: 000024018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.189721960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3242 2.0481 -2.0929 3.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6313 -57.1380 -80.9363 -2.4833 -3.6550 1.0228

JOB |

Energies

Energy Value Units
SCF Done: -539.189698806 Eh
Zero-point correction 0.217837 Eh
Thermal correction to Energy 0.230161 Eh
Thermal correction to Enthalpy 0.231106 Eh
Thermal correction to Gibbs Free Energy 0.179550 Eh
Sum of electronic and zero-point Energies -538.971862 Eh
Sum of electronic and thermal Energies -538.959537 Eh
Sum of electronic and thermal Enthalpies -538.958593 Eh
Sum of electronic and thermal Free Energies -539.010149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6372 0.8463 2.5109 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5141 -60.6883 -80.1989 6.0738 -1.5177 4.9610

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