GENERAL INFO

Title: 000236577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.529147962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2236 -0.5955 -1.2697 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8185 -80.9341 -85.7290 2.1624 -1.8188 -2.6082

JOB |

Energies

Energy Value Units
SCF Done: -616.529136972 Eh
Zero-point correction 0.251101 Eh
Thermal correction to Energy 0.265542 Eh
Thermal correction to Enthalpy 0.266486 Eh
Thermal correction to Gibbs Free Energy 0.208399 Eh
Sum of electronic and zero-point Energies -616.278036 Eh
Sum of electronic and thermal Energies -616.263595 Eh
Sum of electronic and thermal Enthalpies -616.262651 Eh
Sum of electronic and thermal Free Energies -616.320738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 -0.8415 1.1380 1.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3736 -81.4262 -84.5196 -2.1656 -1.4969 3.5399

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