GENERAL INFO

Title: 000181880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -339.745899145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1558 -1.5947 -0.2827 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0444 -34.2398 -27.7354 4.0161 2.5096 -0.4731

JOB |

Energies

Energy Value Units
SCF Done: -339.745901379 Eh
Zero-point correction 0.038389 Eh
Thermal correction to Energy 0.044042 Eh
Thermal correction to Enthalpy 0.044986 Eh
Thermal correction to Gibbs Free Energy 0.009489 Eh
Sum of electronic and zero-point Energies -339.707513 Eh
Sum of electronic and thermal Energies -339.701859 Eh
Sum of electronic and thermal Enthalpies -339.700915 Eh
Sum of electronic and thermal Free Energies -339.736412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -1.6191 0.0127 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8444 -33.9832 -28.0153 4.5530 -0.0244 -0.0085

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