GENERAL INFO

Title: 000106769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86363
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: -542.554960840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4146 -0.1851 -1.8902 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4107 -75.5111 -87.3463 0.7504 8.1728 -2.2266

JOB |

Energies

Energy Value Units
SCF Done: -542.554950573 Eh
Zero-point correction 0.268430 Eh
Thermal correction to Energy 0.282426 Eh
Thermal correction to Enthalpy 0.283370 Eh
Thermal correction to Gibbs Free Energy 0.228371 Eh
Sum of electronic and zero-point Energies -542.286520 Eh
Sum of electronic and thermal Energies -542.272525 Eh
Sum of electronic and thermal Enthalpies -542.271581 Eh
Sum of electronic and thermal Free Energies -542.326580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -0.1483 -1.8839 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2204 -75.4170 -87.7602 0.5232 7.5475 -1.9420

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