GENERAL INFO

Title: 000085724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.722739064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8480 1.6423 -0.9486 2.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2231 -88.5387 -83.5037 4.9796 -5.0369 3.1698

JOB |

Energies

Energy Value Units
SCF Done: -617.722734699 Eh
Zero-point correction 0.277556 Eh
Thermal correction to Energy 0.289471 Eh
Thermal correction to Enthalpy 0.290415 Eh
Thermal correction to Gibbs Free Energy 0.239044 Eh
Sum of electronic and zero-point Energies -617.445178 Eh
Sum of electronic and thermal Energies -617.433264 Eh
Sum of electronic and thermal Enthalpies -617.432320 Eh
Sum of electronic and thermal Free Energies -617.483691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8404 1.7087 0.8318 2.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1680 -89.0031 -83.0002 -5.1703 -4.6787 -2.7926

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