GENERAL INFO

Title: 000107735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -341.445798428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7237 1.5232 -0.0033 4.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4309 -49.4759 -34.5261 -3.7127 -0.0046 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -341.445795463 Eh
Zero-point correction 0.055455 Eh
Thermal correction to Energy 0.060970 Eh
Thermal correction to Enthalpy 0.061914 Eh
Thermal correction to Gibbs Free Energy 0.025953 Eh
Sum of electronic and zero-point Energies -341.390341 Eh
Sum of electronic and thermal Energies -341.384826 Eh
Sum of electronic and thermal Enthalpies -341.383881 Eh
Sum of electronic and thermal Free Energies -341.419843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1188 1.6035 0.0018 5.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0354 -49.7334 -34.5261 3.4143 -0.0021 -0.0022

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