GENERAL INFO

Title: 000106994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.748755517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 -3.1975 -1.1636 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1429 -95.0318 -86.7538 -3.3607 -1.1693 -4.5528

JOB |

Energies

Energy Value Units
SCF Done: -581.748686378 Eh
Zero-point correction 0.294960 Eh
Thermal correction to Energy 0.310568 Eh
Thermal correction to Enthalpy 0.311512 Eh
Thermal correction to Gibbs Free Energy 0.252088 Eh
Sum of electronic and zero-point Energies -581.453726 Eh
Sum of electronic and thermal Energies -581.438118 Eh
Sum of electronic and thermal Enthalpies -581.437174 Eh
Sum of electronic and thermal Free Energies -581.496598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5168 3.1785 1.1497 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7160 -95.3962 -86.7479 3.0195 0.9961 -4.6167

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