GENERAL INFO

Title: 000276365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177616
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: -540.165481591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 -1.8452 2.8533 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2725 -75.0960 -82.9062 1.6536 -0.8237 8.2416

JOB |

Energies

Energy Value Units
SCF Done: -540.165447523 Eh
Zero-point correction 0.227437 Eh
Thermal correction to Energy 0.238740 Eh
Thermal correction to Enthalpy 0.239684 Eh
Thermal correction to Gibbs Free Energy 0.189791 Eh
Sum of electronic and zero-point Energies -539.938011 Eh
Sum of electronic and thermal Energies -539.926708 Eh
Sum of electronic and thermal Enthalpies -539.925764 Eh
Sum of electronic and thermal Free Energies -539.975657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 1.5719 -3.0109 3.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3055 -73.7708 -84.4179 -1.5078 0.8516 7.5155

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