GENERAL INFO

Title: 000018062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15763
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: -617.704238664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1149 1.1342 -0.8272 3.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6824 -80.5413 -89.7854 -1.2410 -6.7524 0.7118

JOB |

Energies

Energy Value Units
SCF Done: -617.704214370 Eh
Zero-point correction 0.270317 Eh
Thermal correction to Energy 0.286094 Eh
Thermal correction to Enthalpy 0.287038 Eh
Thermal correction to Gibbs Free Energy 0.228206 Eh
Sum of electronic and zero-point Energies -617.433897 Eh
Sum of electronic and thermal Energies -617.418121 Eh
Sum of electronic and thermal Enthalpies -617.417176 Eh
Sum of electronic and thermal Free Energies -617.476009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0926 0.8880 1.1511 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3574 -80.7140 -89.8869 2.7659 -5.8876 1.6102

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