GENERAL INFO

Title: 000263709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.153379003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9625 -0.4949 -0.0205 4.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3678 -68.1813 -78.0857 2.6795 0.1104 0.0759

JOB |

Energies

Energy Value Units
SCF Done: -540.153352411 Eh
Zero-point correction 0.222326 Eh
Thermal correction to Energy 0.235833 Eh
Thermal correction to Enthalpy 0.236777 Eh
Thermal correction to Gibbs Free Energy 0.182847 Eh
Sum of electronic and zero-point Energies -539.931026 Eh
Sum of electronic and thermal Energies -539.917519 Eh
Sum of electronic and thermal Enthalpies -539.916575 Eh
Sum of electronic and thermal Free Energies -539.970505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9393 -0.6913 0.0071 4.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7520 -68.4067 -78.0858 3.4505 0.0269 -0.0215

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