GENERAL INFO

Title: 000254442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.311675550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8024 0.5158 -0.5382 1.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3980 -85.5022 -84.0130 -4.5687 -1.2265 -7.3238

JOB |

Energies

Energy Value Units
SCF Done: -615.311650822 Eh
Zero-point correction 0.227608 Eh
Thermal correction to Energy 0.241780 Eh
Thermal correction to Enthalpy 0.242724 Eh
Thermal correction to Gibbs Free Energy 0.183607 Eh
Sum of electronic and zero-point Energies -615.084043 Eh
Sum of electronic and thermal Energies -615.069871 Eh
Sum of electronic and thermal Enthalpies -615.068927 Eh
Sum of electronic and thermal Free Energies -615.128044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5429 0.7977 -0.5187 1.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0705 -84.7434 -86.0195 -3.0608 -0.8492 -7.4255

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