GENERAL INFO

Title: 000007661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4214
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: -615.309553268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -0.2656 1.5086 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4370 -77.3462 -86.5932 0.8326 -4.4675 -2.9183

JOB |

Energies

Energy Value Units
SCF Done: -615.309554449 Eh
Zero-point correction 0.228343 Eh
Thermal correction to Energy 0.242486 Eh
Thermal correction to Enthalpy 0.243430 Eh
Thermal correction to Gibbs Free Energy 0.184222 Eh
Sum of electronic and zero-point Energies -615.081212 Eh
Sum of electronic and thermal Energies -615.067068 Eh
Sum of electronic and thermal Enthalpies -615.066124 Eh
Sum of electronic and thermal Free Energies -615.125333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9377 -0.7641 1.3339 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9787 -76.4643 -87.4603 2.1702 -3.4196 0.7584

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