GENERAL INFO

Title: 000000760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -302.714156042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4989 0.3537 0.0018 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4710 -25.0219 -26.9171 -7.2546 0.0128 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -302.714168342 Eh
Zero-point correction 0.040681 Eh
Thermal correction to Energy 0.045653 Eh
Thermal correction to Enthalpy 0.046597 Eh
Thermal correction to Gibbs Free Energy 0.012432 Eh
Sum of electronic and zero-point Energies -302.673488 Eh
Sum of electronic and thermal Energies -302.668516 Eh
Sum of electronic and thermal Enthalpies -302.667572 Eh
Sum of electronic and thermal Free Energies -302.701736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 0.0994 -0.0024 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8435 -27.6697 -26.9172 8.3446 0.0062 0.0074

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