GENERAL INFO

Title: 000189141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.332271030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3581 3.0176 2.9922 4.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3779 -83.1428 -81.2877 -10.3368 -7.2601 1.0430

JOB |

Energies

Energy Value Units
SCF Done: -615.332157717 Eh
Zero-point correction 0.230109 Eh
Thermal correction to Energy 0.242927 Eh
Thermal correction to Enthalpy 0.243871 Eh
Thermal correction to Gibbs Free Energy 0.190270 Eh
Sum of electronic and zero-point Energies -615.102049 Eh
Sum of electronic and thermal Energies -615.089231 Eh
Sum of electronic and thermal Enthalpies -615.088287 Eh
Sum of electronic and thermal Free Energies -615.141888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 2.6917 3.3061 4.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8913 -83.7347 -81.0029 -9.4259 -8.1048 0.6379

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