GENERAL INFO

Title: 000102465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82022
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: -735.634190663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4638 0.5471 -3.2907 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1229 -95.9246 -106.8446 -5.2781 0.3371 2.4261

JOB |

Energies

Energy Value Units
SCF Done: -735.634183956 Eh
Zero-point correction 0.367298 Eh
Thermal correction to Energy 0.388765 Eh
Thermal correction to Enthalpy 0.389709 Eh
Thermal correction to Gibbs Free Energy 0.315106 Eh
Sum of electronic and zero-point Energies -735.266886 Eh
Sum of electronic and thermal Energies -735.245419 Eh
Sum of electronic and thermal Enthalpies -735.244474 Eh
Sum of electronic and thermal Free Energies -735.319078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4772 -0.5740 -3.2841 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1801 -95.9340 -106.9766 -5.2789 -0.1745 -2.6050

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