GENERAL INFO

Title: 000242161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3
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: -735.669320298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4936 0.1945 -0.8401 1.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1189 -98.0392 -97.6831 6.8451 4.4036 -0.9688

JOB |

Energies

Energy Value Units
SCF Done: -735.669170330 Eh
Zero-point correction 0.371344 Eh
Thermal correction to Energy 0.391391 Eh
Thermal correction to Enthalpy 0.392335 Eh
Thermal correction to Gibbs Free Energy 0.319913 Eh
Sum of electronic and zero-point Energies -735.297827 Eh
Sum of electronic and thermal Energies -735.277780 Eh
Sum of electronic and thermal Enthalpies -735.276836 Eh
Sum of electronic and thermal Free Energies -735.349258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 0.3139 -0.8079 1.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3529 -97.6463 -97.8588 5.8405 5.1053 -0.8860

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