GENERAL INFO

Title: 000262809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.864719805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4431 0.9601 -1.2331 1.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5403 -86.6139 -88.3946 -5.0243 3.6282 2.4829

JOB |

Energies

Energy Value Units
SCF Done: -618.864682920 Eh
Zero-point correction 0.292938 Eh
Thermal correction to Energy 0.309422 Eh
Thermal correction to Enthalpy 0.310366 Eh
Thermal correction to Gibbs Free Energy 0.247040 Eh
Sum of electronic and zero-point Energies -618.571745 Eh
Sum of electronic and thermal Energies -618.555261 Eh
Sum of electronic and thermal Enthalpies -618.554317 Eh
Sum of electronic and thermal Free Energies -618.617643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4050 0.7869 -1.3625 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9127 -85.8799 -88.9900 -4.4973 4.3273 2.0673

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