GENERAL INFO

Title: 000138352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.740431963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.2454 0.0000 0.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6115 -79.8456 -83.4979 -0.0242 -0.0012 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -543.740431718 Eh
Zero-point correction 0.288164 Eh
Thermal correction to Energy 0.301843 Eh
Thermal correction to Enthalpy 0.302787 Eh
Thermal correction to Gibbs Free Energy 0.250060 Eh
Sum of electronic and zero-point Energies -543.452267 Eh
Sum of electronic and thermal Energies -543.438589 Eh
Sum of electronic and thermal Enthalpies -543.437645 Eh
Sum of electronic and thermal Free Energies -543.490372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.2453 0.0001 0.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6114 -79.8066 -83.4979 -0.0012 0.0003 -0.0001

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