GENERAL INFO

Title: 000221290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129769
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: -540.186671521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 -3.9577 -0.0932 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9284 -84.5757 -79.4028 -2.6110 0.9562 -0.6296

JOB |

Energies

Energy Value Units
SCF Done: -540.186696842 Eh
Zero-point correction 0.226464 Eh
Thermal correction to Energy 0.238113 Eh
Thermal correction to Enthalpy 0.239058 Eh
Thermal correction to Gibbs Free Energy 0.189244 Eh
Sum of electronic and zero-point Energies -539.960233 Eh
Sum of electronic and thermal Energies -539.948583 Eh
Sum of electronic and thermal Enthalpies -539.947639 Eh
Sum of electronic and thermal Free Energies -539.997453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 -3.9443 0.3458 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8150 -84.8514 -79.4920 1.7308 1.0152 1.0414

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