GENERAL INFO

Title: 000160434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 5
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -530.355571040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3508 2.5801 -1.8118 3.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3092 -68.9809 -69.1430 10.6018 -11.1647 5.2717

JOB |

Energies

Energy Value Units
SCF Done: -530.355570685 Eh
Zero-point correction 0.080691 Eh
Thermal correction to Energy 0.089365 Eh
Thermal correction to Enthalpy 0.090309 Eh
Thermal correction to Gibbs Free Energy 0.045654 Eh
Sum of electronic and zero-point Energies -530.274879 Eh
Sum of electronic and thermal Energies -530.266206 Eh
Sum of electronic and thermal Enthalpies -530.265262 Eh
Sum of electronic and thermal Free Energies -530.309917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7728 0.7317 -0.6719 2.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2060 -69.6801 -63.8405 4.8094 1.5693 0.1782

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