GENERAL INFO

Title: 000104156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83243
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: -542.554556266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 1.0291 0.0127 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7343 -78.7442 -83.3938 0.8620 0.0772 0.0218

JOB |

Energies

Energy Value Units
SCF Done: -542.554555687 Eh
Zero-point correction 0.267331 Eh
Thermal correction to Energy 0.282009 Eh
Thermal correction to Enthalpy 0.282953 Eh
Thermal correction to Gibbs Free Energy 0.226033 Eh
Sum of electronic and zero-point Energies -542.287225 Eh
Sum of electronic and thermal Energies -542.272547 Eh
Sum of electronic and thermal Enthalpies -542.271602 Eh
Sum of electronic and thermal Free Energies -542.328523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1493 1.0311 0.0106 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6607 -78.7386 -83.3941 0.9212 0.0108 0.0281

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