GENERAL INFO

Title: 000122502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.366766687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1230 -1.9974 2.0216 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1893 -79.1929 -79.5789 -2.9688 2.9430 7.0606

JOB |

Energies

Energy Value Units
SCF Done: -541.366739045 Eh
Zero-point correction 0.246228 Eh
Thermal correction to Energy 0.259137 Eh
Thermal correction to Enthalpy 0.260082 Eh
Thermal correction to Gibbs Free Energy 0.204465 Eh
Sum of electronic and zero-point Energies -541.120511 Eh
Sum of electronic and thermal Energies -541.107602 Eh
Sum of electronic and thermal Enthalpies -541.106657 Eh
Sum of electronic and thermal Free Energies -541.162274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1097 -2.8171 0.3788 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1001 -86.2858 -72.5986 -3.4642 0.4128 1.9578

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