GENERAL INFO

Title: 000008081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5571
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: -343.138770651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0006 2.9308 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6296 -35.6280 -35.6667 0.0035 0.0023 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -343.138753028 Eh
Zero-point correction 0.095119 Eh
Thermal correction to Energy 0.100200 Eh
Thermal correction to Enthalpy 0.101144 Eh
Thermal correction to Gibbs Free Energy 0.066814 Eh
Sum of electronic and zero-point Energies -343.043634 Eh
Sum of electronic and thermal Energies -343.038553 Eh
Sum of electronic and thermal Enthalpies -343.037609 Eh
Sum of electronic and thermal Free Energies -343.071939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 2.9308 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6258 -35.6321 -35.8581 0.0019 -0.0015 0.0015

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