GENERAL INFO

Title: 000082684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52130
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: -616.515452759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8111 2.9390 0.4094 5.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1367 -93.3853 -86.3305 9.4433 -1.2437 -0.5409

JOB |

Energies

Energy Value Units
SCF Done: -616.515436840 Eh
Zero-point correction 0.249558 Eh
Thermal correction to Energy 0.264676 Eh
Thermal correction to Enthalpy 0.265621 Eh
Thermal correction to Gibbs Free Energy 0.207020 Eh
Sum of electronic and zero-point Energies -616.265878 Eh
Sum of electronic and thermal Energies -616.250760 Eh
Sum of electronic and thermal Enthalpies -616.249816 Eh
Sum of electronic and thermal Free Energies -616.308417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7734 -2.9826 -0.5224 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9226 -93.9540 -86.3347 -9.5807 1.1296 -0.7569

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