GENERAL INFO

Title: 000034666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4
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: -694.221345857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 2.6464 0.0207 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1175 -74.2075 -93.1693 2.3288 0.4390 0.8034

JOB |

Energies

Energy Value Units
SCF Done: -694.221339546 Eh
Zero-point correction 0.314062 Eh
Thermal correction to Energy 0.331705 Eh
Thermal correction to Enthalpy 0.332649 Eh
Thermal correction to Gibbs Free Energy 0.266897 Eh
Sum of electronic and zero-point Energies -693.907278 Eh
Sum of electronic and thermal Energies -693.889634 Eh
Sum of electronic and thermal Enthalpies -693.888690 Eh
Sum of electronic and thermal Free Energies -693.954443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 2.5517 -0.0603 2.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9681 -76.5294 -93.1637 -4.1601 0.4671 -0.8264

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