GENERAL INFO

Title: 000094158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -341.939183018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6805 -1.7199 2.1351 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7586 -38.0689 -35.1664 -0.2412 -4.7864 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -341.939184112 Eh
Zero-point correction 0.069376 Eh
Thermal correction to Energy 0.075182 Eh
Thermal correction to Enthalpy 0.076126 Eh
Thermal correction to Gibbs Free Energy 0.039625 Eh
Sum of electronic and zero-point Energies -341.869808 Eh
Sum of electronic and thermal Energies -341.864002 Eh
Sum of electronic and thermal Enthalpies -341.863058 Eh
Sum of electronic and thermal Free Energies -341.899559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -1.3917 -2.3639 2.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6576 -38.0926 -35.4555 0.7523 -4.6818 -0.4095

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