GENERAL INFO

Title: 000161700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101566
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: -542.544581934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 -1.2715 -0.0051 1.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9124 -75.6387 -83.4543 -6.7171 0.4492 -0.5303

JOB |

Energies

Energy Value Units
SCF Done: -542.544593492 Eh
Zero-point correction 0.267917 Eh
Thermal correction to Energy 0.282261 Eh
Thermal correction to Enthalpy 0.283205 Eh
Thermal correction to Gibbs Free Energy 0.228101 Eh
Sum of electronic and zero-point Energies -542.276677 Eh
Sum of electronic and thermal Energies -542.262332 Eh
Sum of electronic and thermal Enthalpies -542.261388 Eh
Sum of electronic and thermal Free Energies -542.316492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.2697 -0.0693 1.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0826 -75.4677 -83.4894 -6.8761 -0.0264 -0.0695

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