GENERAL INFO

Title: 000001754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/661
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: -735.688939921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 -1.3153 -0.5099 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8478 -93.6402 -106.1131 3.3753 3.8898 1.5417

JOB |

Energies

Energy Value Units
SCF Done: -735.688891551 Eh
Zero-point correction 0.370753 Eh
Thermal correction to Energy 0.391588 Eh
Thermal correction to Enthalpy 0.392532 Eh
Thermal correction to Gibbs Free Energy 0.315474 Eh
Sum of electronic and zero-point Energies -735.318138 Eh
Sum of electronic and thermal Energies -735.297304 Eh
Sum of electronic and thermal Enthalpies -735.296360 Eh
Sum of electronic and thermal Free Energies -735.373417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0195 -1.3501 -0.4094 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8810 -93.5272 -106.2088 3.7973 3.7450 0.6178

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