GENERAL INFO

Title: 000079507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51339
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: -659.367082944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0908 -1.4849 1.0620 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4871 -97.4904 -94.3858 -6.5141 5.2160 3.0803

JOB |

Energies

Energy Value Units
SCF Done: -659.366983628 Eh
Zero-point correction 0.345561 Eh
Thermal correction to Energy 0.362480 Eh
Thermal correction to Enthalpy 0.363424 Eh
Thermal correction to Gibbs Free Energy 0.300673 Eh
Sum of electronic and zero-point Energies -659.021422 Eh
Sum of electronic and thermal Energies -659.004503 Eh
Sum of electronic and thermal Enthalpies -659.003559 Eh
Sum of electronic and thermal Free Energies -659.066311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0406 1.6357 0.8745 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1623 -98.5034 -93.8850 -7.0708 -4.3205 -2.8589

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