GENERAL INFO

Title: 000089307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.311323436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4180 0.9234 1.4288 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7559 -87.9691 -91.8210 -1.5881 2.3940 -2.8436

JOB |

Energies

Energy Value Units
SCF Done: -621.311306228 Eh
Zero-point correction 0.338099 Eh
Thermal correction to Energy 0.356848 Eh
Thermal correction to Enthalpy 0.357792 Eh
Thermal correction to Gibbs Free Energy 0.287069 Eh
Sum of electronic and zero-point Energies -620.973207 Eh
Sum of electronic and thermal Energies -620.954458 Eh
Sum of electronic and thermal Enthalpies -620.953514 Eh
Sum of electronic and thermal Free Energies -621.024238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4088 0.9566 -1.4096 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7064 -87.9786 -91.9903 1.4912 2.4598 2.8547

Report data Creative Commons License
This HTML file Creative Commons License