GENERAL INFO

Title: 000232226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.341472519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9002 1.7006 -0.6713 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5463 -94.4886 -95.1741 1.0407 0.5107 -1.9229

JOB |

Energies

Energy Value Units
SCF Done: -659.341391911 Eh
Zero-point correction 0.349371 Eh
Thermal correction to Energy 0.365027 Eh
Thermal correction to Enthalpy 0.365972 Eh
Thermal correction to Gibbs Free Energy 0.307777 Eh
Sum of electronic and zero-point Energies -658.992021 Eh
Sum of electronic and thermal Energies -658.976364 Eh
Sum of electronic and thermal Enthalpies -658.975420 Eh
Sum of electronic and thermal Free Energies -659.033615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9054 -1.7316 0.5786 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6136 -94.3143 -95.3967 -0.8824 -0.5405 -1.8780

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