GENERAL INFO

Title: 000116869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93437
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: -581.815236322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2186 -1.3243 -0.0243 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7919 -80.0205 -89.6480 -6.6249 -0.0250 -0.1677

JOB |

Energies

Energy Value Units
SCF Done: -581.815215838 Eh
Zero-point correction 0.294591 Eh
Thermal correction to Energy 0.310842 Eh
Thermal correction to Enthalpy 0.311786 Eh
Thermal correction to Gibbs Free Energy 0.252971 Eh
Sum of electronic and zero-point Energies -581.520625 Eh
Sum of electronic and thermal Energies -581.504374 Eh
Sum of electronic and thermal Enthalpies -581.503429 Eh
Sum of electronic and thermal Free Energies -581.562245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2690 -1.3144 -0.0468 1.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3230 -79.4562 -89.6499 -6.5698 -0.1657 0.0314

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