GENERAL INFO

Title: 000062328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 2
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: -658.157472143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 0.6225 -0.3487 1.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0258 -89.5858 -89.6500 6.8208 0.6495 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -658.157450857 Eh
Zero-point correction 0.321885 Eh
Thermal correction to Energy 0.338471 Eh
Thermal correction to Enthalpy 0.339416 Eh
Thermal correction to Gibbs Free Energy 0.278327 Eh
Sum of electronic and zero-point Energies -657.835566 Eh
Sum of electronic and thermal Energies -657.818979 Eh
Sum of electronic and thermal Enthalpies -657.818035 Eh
Sum of electronic and thermal Free Energies -657.879124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7781 -0.6415 -0.3054 1.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7700 -89.5797 -89.6607 6.7127 -1.0821 -0.0212

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