GENERAL INFO

Title: 000138797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.532019377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 -2.6499 -0.0371 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2923 -86.5736 -85.9787 1.0348 -0.0036 -0.3360

JOB |

Energies

Energy Value Units
SCF Done: -616.532018847 Eh
Zero-point correction 0.250466 Eh
Thermal correction to Energy 0.265677 Eh
Thermal correction to Enthalpy 0.266622 Eh
Thermal correction to Gibbs Free Energy 0.205029 Eh
Sum of electronic and zero-point Energies -616.281553 Eh
Sum of electronic and thermal Energies -616.266341 Eh
Sum of electronic and thermal Enthalpies -616.265397 Eh
Sum of electronic and thermal Free Energies -616.326989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0461 2.6495 0.0505 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3147 -86.8614 -85.9604 1.5885 0.1523 0.2080

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