GENERAL INFO

Title: 000220718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133214
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: -618.900565778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6231 -1.5303 -0.7892 1.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9504 -89.3467 -86.9598 4.0909 2.0917 -3.5743

JOB |

Energies

Energy Value Units
SCF Done: -618.900531832 Eh
Zero-point correction 0.296446 Eh
Thermal correction to Energy 0.311942 Eh
Thermal correction to Enthalpy 0.312887 Eh
Thermal correction to Gibbs Free Energy 0.250177 Eh
Sum of electronic and zero-point Energies -618.604086 Eh
Sum of electronic and thermal Energies -618.588589 Eh
Sum of electronic and thermal Enthalpies -618.587645 Eh
Sum of electronic and thermal Free Energies -618.650355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6151 -1.6019 0.6385 1.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8400 -90.1716 -86.3094 -4.1656 1.6451 3.3256

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