GENERAL INFO

Title: 000097841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.817483447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7815 -1.9997 -0.0300 2.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0371 -96.3671 -99.5904 0.2403 -0.3802 -0.4886

JOB |

Energies

Energy Value Units
SCF Done: -693.817478634 Eh
Zero-point correction 0.284350 Eh
Thermal correction to Energy 0.301265 Eh
Thermal correction to Enthalpy 0.302209 Eh
Thermal correction to Gibbs Free Energy 0.236532 Eh
Sum of electronic and zero-point Energies -693.533129 Eh
Sum of electronic and thermal Energies -693.516214 Eh
Sum of electronic and thermal Enthalpies -693.515270 Eh
Sum of electronic and thermal Free Energies -693.580947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7738 -2.0029 -0.0055 2.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5464 -96.4738 -99.5808 -0.4718 -0.3254 -0.4631

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