GENERAL INFO

Title: 000082002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52557
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: -617.696120145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.7607 1.1222 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6965 -83.5670 -85.5009 -0.0002 0.0000 3.9438

JOB |

Energies

Energy Value Units
SCF Done: -617.696148245 Eh
Zero-point correction 0.271819 Eh
Thermal correction to Energy 0.287277 Eh
Thermal correction to Enthalpy 0.288221 Eh
Thermal correction to Gibbs Free Energy 0.229234 Eh
Sum of electronic and zero-point Energies -617.424329 Eh
Sum of electronic and thermal Energies -617.408871 Eh
Sum of electronic and thermal Enthalpies -617.407927 Eh
Sum of electronic and thermal Free Energies -617.466914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8581 -0.8439 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6956 -82.5708 -86.7010 0.0000 0.0000 -2.9623

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