GENERAL INFO

Title: 000177067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -305.043762651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 -0.0201 -0.1165 0.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2334 -30.6239 -29.5031 -4.8719 3.9680 0.5263

JOB |

Energies

Energy Value Units
SCF Done: -305.043754266 Eh
Zero-point correction 0.084459 Eh
Thermal correction to Energy 0.091102 Eh
Thermal correction to Enthalpy 0.092046 Eh
Thermal correction to Gibbs Free Energy 0.054775 Eh
Sum of electronic and zero-point Energies -304.959295 Eh
Sum of electronic and thermal Energies -304.952653 Eh
Sum of electronic and thermal Enthalpies -304.951709 Eh
Sum of electronic and thermal Free Energies -304.988979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8329 -0.0463 0.1458 0.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0236 -31.2747 -29.9606 3.7997 -4.2116 1.1869

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