GENERAL INFO

Title: 000000723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -455.193668897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0009 0.0000 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0218 -54.1778 -45.5350 7.7693 -0.0001 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -455.193667184 Eh
Zero-point correction 0.078924 Eh
Thermal correction to Energy 0.086824 Eh
Thermal correction to Enthalpy 0.087769 Eh
Thermal correction to Gibbs Free Energy 0.045569 Eh
Sum of electronic and zero-point Energies -455.114743 Eh
Sum of electronic and thermal Energies -455.106843 Eh
Sum of electronic and thermal Enthalpies -455.105899 Eh
Sum of electronic and thermal Free Energies -455.148098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0008 0.0000 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6703 -54.5293 -45.5350 7.2420 0.0011 0.0002

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