GENERAL INFO

Title: 000281461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175846
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: -616.433727501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 1.2573 -0.9370 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1032 -76.8955 -87.4321 -4.3080 -1.7766 2.0551

JOB |

Energies

Energy Value Units
SCF Done: -616.433705181 Eh
Zero-point correction 0.250181 Eh
Thermal correction to Energy 0.264303 Eh
Thermal correction to Enthalpy 0.265247 Eh
Thermal correction to Gibbs Free Energy 0.208827 Eh
Sum of electronic and zero-point Energies -616.183524 Eh
Sum of electronic and thermal Energies -616.169402 Eh
Sum of electronic and thermal Enthalpies -616.168458 Eh
Sum of electronic and thermal Free Energies -616.224878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 1.2791 -0.9031 1.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5573 -76.7322 -87.1494 -4.1712 -3.4068 2.7319

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