GENERAL INFO

Title: 000111777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.336165491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6272 1.6412 -0.0574 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6321 -100.3195 -90.6897 8.4479 1.1018 0.5001

JOB |

Energies

Energy Value Units
SCF Done: -659.336098293 Eh
Zero-point correction 0.342609 Eh
Thermal correction to Energy 0.361436 Eh
Thermal correction to Enthalpy 0.362380 Eh
Thermal correction to Gibbs Free Energy 0.290908 Eh
Sum of electronic and zero-point Energies -658.993489 Eh
Sum of electronic and thermal Energies -658.974663 Eh
Sum of electronic and thermal Enthalpies -658.973718 Eh
Sum of electronic and thermal Free Energies -659.045190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6162 -1.6325 0.2609 2.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7328 -100.2040 -90.9579 -8.5758 -0.0324 1.7264

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