GENERAL INFO

Title: 000155096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96264
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: -542.557252374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9631 -0.1363 1.1685 1.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2176 -77.5888 -78.1357 0.6324 2.7595 2.8176

JOB |

Energies

Energy Value Units
SCF Done: -542.557289169 Eh
Zero-point correction 0.267422 Eh
Thermal correction to Energy 0.281186 Eh
Thermal correction to Enthalpy 0.282130 Eh
Thermal correction to Gibbs Free Energy 0.227219 Eh
Sum of electronic and zero-point Energies -542.289868 Eh
Sum of electronic and thermal Energies -542.276103 Eh
Sum of electronic and thermal Enthalpies -542.275159 Eh
Sum of electronic and thermal Free Energies -542.330070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9783 -0.1963 -1.1477 1.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1506 -75.8893 -79.8060 -1.4017 -2.3070 2.2131

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