GENERAL INFO

Title: 000103378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -618.819666739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7238 -3.4573 0.6926 4.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7772 -93.3876 -83.5170 -0.8858 1.0615 -1.2958

JOB |

Energies

Energy Value Units
SCF Done: -618.819691414 Eh
Zero-point correction 0.289990 Eh
Thermal correction to Energy 0.307550 Eh
Thermal correction to Enthalpy 0.308494 Eh
Thermal correction to Gibbs Free Energy 0.243089 Eh
Sum of electronic and zero-point Energies -618.529701 Eh
Sum of electronic and thermal Energies -618.512141 Eh
Sum of electronic and thermal Enthalpies -618.511197 Eh
Sum of electronic and thermal Free Energies -618.576603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9270 -4.3565 -0.0734 4.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7896 -86.7788 -84.1775 -9.6706 -1.4389 -1.8320

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