GENERAL INFO

Title: 000118478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.556673091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7687 -1.2334 0.1549 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2107 -77.2638 -82.8653 0.6884 -0.1606 -0.7570

JOB |

Energies

Energy Value Units
SCF Done: -542.556708305 Eh
Zero-point correction 0.268745 Eh
Thermal correction to Energy 0.283333 Eh
Thermal correction to Enthalpy 0.284277 Eh
Thermal correction to Gibbs Free Energy 0.225238 Eh
Sum of electronic and zero-point Energies -542.287964 Eh
Sum of electronic and thermal Energies -542.273375 Eh
Sum of electronic and thermal Enthalpies -542.272431 Eh
Sum of electronic and thermal Free Energies -542.331470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7690 -1.2431 0.0077 1.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4942 -77.2390 -82.9684 -0.4492 -0.1592 0.1434

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