GENERAL INFO

Title: 000140359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.929578005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 1.2590 -0.8301 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9683 -88.0693 -86.8424 -0.5486 2.8828 4.1482

JOB |

Energies

Energy Value Units
SCF Done: -618.929646079 Eh
Zero-point correction 0.300878 Eh
Thermal correction to Energy 0.314016 Eh
Thermal correction to Enthalpy 0.314960 Eh
Thermal correction to Gibbs Free Energy 0.261310 Eh
Sum of electronic and zero-point Energies -618.628768 Eh
Sum of electronic and thermal Energies -618.615630 Eh
Sum of electronic and thermal Enthalpies -618.614686 Eh
Sum of electronic and thermal Free Energies -618.668336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -1.3720 -0.6206 1.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9519 -89.3002 -85.6050 -1.0793 -2.7957 -3.6938

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