GENERAL INFO

Title: 000228650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142217
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: -659.375266936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8528 -0.3213 -1.5952 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4296 -92.9371 -98.3187 1.0359 3.4902 -1.6184

JOB |

Energies

Energy Value Units
SCF Done: -659.375271728 Eh
Zero-point correction 0.346796 Eh
Thermal correction to Energy 0.364345 Eh
Thermal correction to Enthalpy 0.365289 Eh
Thermal correction to Gibbs Free Energy 0.300546 Eh
Sum of electronic and zero-point Energies -659.028475 Eh
Sum of electronic and thermal Energies -659.010927 Eh
Sum of electronic and thermal Enthalpies -659.009982 Eh
Sum of electronic and thermal Free Energies -659.074725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8070 0.2810 -1.6263 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2258 -92.8601 -98.6383 0.9341 -3.1341 1.5177

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