GENERAL INFO

Title: 000138187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70396
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: -617.693458193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 -0.0101 -0.1970 0.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8973 -82.6177 -84.8435 -2.6232 0.6149 -0.4138

JOB |

Energies

Energy Value Units
SCF Done: -617.693460827 Eh
Zero-point correction 0.272404 Eh
Thermal correction to Energy 0.287753 Eh
Thermal correction to Enthalpy 0.288698 Eh
Thermal correction to Gibbs Free Energy 0.229518 Eh
Sum of electronic and zero-point Energies -617.421057 Eh
Sum of electronic and thermal Energies -617.405707 Eh
Sum of electronic and thermal Enthalpies -617.404763 Eh
Sum of electronic and thermal Free Energies -617.463943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6484 -0.0354 -0.1902 0.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3192 -82.4137 -84.8235 -2.8636 0.7251 -0.4735

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