GENERAL INFO

Title: 000138210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -343.156489403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2158 -0.0767 0.0218 0.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5790 -32.0302 -40.7846 -1.5754 -5.7947 -1.5047

JOB |

Energies

Energy Value Units
SCF Done: -343.156486292 Eh
Zero-point correction 0.091910 Eh
Thermal correction to Energy 0.098881 Eh
Thermal correction to Enthalpy 0.099825 Eh
Thermal correction to Gibbs Free Energy 0.060546 Eh
Sum of electronic and zero-point Energies -343.064576 Eh
Sum of electronic and thermal Energies -343.057605 Eh
Sum of electronic and thermal Enthalpies -343.056661 Eh
Sum of electronic and thermal Free Energies -343.095941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 0.0110 0.0489 0.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1792 -36.5542 -34.7374 -5.4344 -3.3765 -4.0578

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