GENERAL INFO

Title: 000225841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O4
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: -693.056392009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4518 -0.7935 -1.5407 3.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2451 -83.2100 -92.4089 0.9097 12.4948 0.7536

JOB |

Energies

Energy Value Units
SCF Done: -693.056346775 Eh
Zero-point correction 0.290580 Eh
Thermal correction to Energy 0.308602 Eh
Thermal correction to Enthalpy 0.309547 Eh
Thermal correction to Gibbs Free Energy 0.240548 Eh
Sum of electronic and zero-point Energies -692.765767 Eh
Sum of electronic and thermal Energies -692.747744 Eh
Sum of electronic and thermal Enthalpies -692.746800 Eh
Sum of electronic and thermal Free Energies -692.815799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 1.2628 -1.3583 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5809 -83.9039 -92.5855 3.4700 -11.3263 2.1574

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