GENERAL INFO

Title: 000096379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64358
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: -659.368200759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4186 1.8451 -0.2408 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1949 -100.8497 -92.4568 -2.0748 -0.3007 1.2917

JOB |

Energies

Energy Value Units
SCF Done: -659.368187859 Eh
Zero-point correction 0.347067 Eh
Thermal correction to Energy 0.364437 Eh
Thermal correction to Enthalpy 0.365381 Eh
Thermal correction to Gibbs Free Energy 0.299818 Eh
Sum of electronic and zero-point Energies -659.021121 Eh
Sum of electronic and thermal Energies -659.003751 Eh
Sum of electronic and thermal Enthalpies -659.002807 Eh
Sum of electronic and thermal Free Energies -659.068370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4110 -1.8562 0.1537 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2641 -101.0297 -92.3509 2.0156 0.4299 0.9014

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