GENERAL INFO

Title: 000236547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136331
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: -540.185250645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1747 3.8043 -0.2485 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9513 -86.1902 -79.3671 -2.9944 0.1533 0.3207

JOB |

Energies

Energy Value Units
SCF Done: -540.185221926 Eh
Zero-point correction 0.226368 Eh
Thermal correction to Energy 0.237937 Eh
Thermal correction to Enthalpy 0.238881 Eh
Thermal correction to Gibbs Free Energy 0.189437 Eh
Sum of electronic and zero-point Energies -539.958854 Eh
Sum of electronic and thermal Energies -539.947285 Eh
Sum of electronic and thermal Enthalpies -539.946341 Eh
Sum of electronic and thermal Free Energies -539.995785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7151 -3.5966 0.1946 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5801 -85.0695 -79.3573 5.9189 -0.1482 0.1974

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