GENERAL INFO

Title: 000111555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 3
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: -735.681940275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2343 -0.2880 2.3242 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3179 -93.3118 -102.4872 -6.8308 -6.5084 -2.4701

JOB |

Energies

Energy Value Units
SCF Done: -735.681933929 Eh
Zero-point correction 0.369069 Eh
Thermal correction to Energy 0.390248 Eh
Thermal correction to Enthalpy 0.391192 Eh
Thermal correction to Gibbs Free Energy 0.315105 Eh
Sum of electronic and zero-point Energies -735.312864 Eh
Sum of electronic and thermal Energies -735.291686 Eh
Sum of electronic and thermal Enthalpies -735.290742 Eh
Sum of electronic and thermal Free Energies -735.366829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 -0.2199 2.3409 3.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5197 -93.5119 -102.4109 -7.1170 -6.5332 -2.8399

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