GENERAL INFO

Title: 000108962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 5
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: -885.964962062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2143 1.8643 0.6264 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1323 -112.2493 -111.8719 18.7729 -7.8979 -11.3979

JOB |

Energies

Energy Value Units
SCF Done: -885.964922917 Eh
Zero-point correction 0.379823 Eh
Thermal correction to Energy 0.402356 Eh
Thermal correction to Enthalpy 0.403300 Eh
Thermal correction to Gibbs Free Energy 0.325122 Eh
Sum of electronic and zero-point Energies -885.585100 Eh
Sum of electronic and thermal Energies -885.562567 Eh
Sum of electronic and thermal Enthalpies -885.561623 Eh
Sum of electronic and thermal Free Energies -885.639801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 -1.8019 -0.6790 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4047 -110.3426 -112.6315 -19.0061 6.9149 -11.5863

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