GENERAL INFO

Title: 000108417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -734.498980680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3391 -0.7205 2.1036 3.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6554 -99.8506 -101.7912 -9.8345 -2.2297 2.3747

JOB |

Energies

Energy Value Units
SCF Done: -734.498982829 Eh
Zero-point correction 0.350170 Eh
Thermal correction to Energy 0.368538 Eh
Thermal correction to Enthalpy 0.369482 Eh
Thermal correction to Gibbs Free Energy 0.300785 Eh
Sum of electronic and zero-point Energies -734.148813 Eh
Sum of electronic and thermal Energies -734.130445 Eh
Sum of electronic and thermal Enthalpies -734.129501 Eh
Sum of electronic and thermal Free Energies -734.198198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 0.4829 -2.1649 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6061 -99.6403 -102.1275 9.9161 1.2681 2.1893

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