GENERAL INFO

Title: 000000964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -417.114540548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5444 0.2557 -0.2075 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9466 -47.0949 -38.4838 -0.1331 0.2065 0.6469

JOB |

Energies

Energy Value Units
SCF Done: -417.114542885 Eh
Zero-point correction 0.072279 Eh
Thermal correction to Energy 0.079700 Eh
Thermal correction to Enthalpy 0.080644 Eh
Thermal correction to Gibbs Free Energy 0.039729 Eh
Sum of electronic and zero-point Energies -417.042264 Eh
Sum of electronic and thermal Energies -417.034843 Eh
Sum of electronic and thermal Enthalpies -417.033899 Eh
Sum of electronic and thermal Free Energies -417.074814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5428 -0.3408 0.0182 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6533 -47.1605 -38.4091 -0.0412 0.0298 -0.0161

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