GENERAL INFO

Title: 000161333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -342.607429220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7258 2.0088 0.9962 8.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3467 -43.1888 -40.7880 1.6905 2.4329 -4.9888

JOB |

Energies

Energy Value Units
SCF Done: -342.607430975 Eh
Zero-point correction 0.077892 Eh
Thermal correction to Energy 0.084709 Eh
Thermal correction to Enthalpy 0.085653 Eh
Thermal correction to Gibbs Free Energy 0.046476 Eh
Sum of electronic and zero-point Energies -342.529539 Eh
Sum of electronic and thermal Energies -342.522722 Eh
Sum of electronic and thermal Enthalpies -342.521778 Eh
Sum of electronic and thermal Free Energies -342.560955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1330 -2.5293 0.0145 8.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0425 -47.1020 -36.8088 -2.2142 -0.0213 -0.0090

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