GENERAL INFO

Title: 000175131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107200
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: -542.542034115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2340 1.2011 0.1598 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5287 -75.8232 -79.1482 4.8213 0.5815 0.7052

JOB |

Energies

Energy Value Units
SCF Done: -542.541999913 Eh
Zero-point correction 0.270260 Eh
Thermal correction to Energy 0.283580 Eh
Thermal correction to Enthalpy 0.284524 Eh
Thermal correction to Gibbs Free Energy 0.228594 Eh
Sum of electronic and zero-point Energies -542.271740 Eh
Sum of electronic and thermal Energies -542.258420 Eh
Sum of electronic and thermal Enthalpies -542.257476 Eh
Sum of electronic and thermal Free Energies -542.313406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2287 1.2299 0.0125 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6021 -75.7500 -79.2640 -4.9672 -0.1538 -0.3708

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