GENERAL INFO

Title: 000000868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1279
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: -341.978218024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4609 -3.2011 -0.2155 3.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9211 -32.3172 -38.8612 5.4445 -5.0810 -2.7334

JOB |

Energies

Energy Value Units
SCF Done: -341.978223887 Eh
Zero-point correction 0.068485 Eh
Thermal correction to Energy 0.074850 Eh
Thermal correction to Enthalpy 0.075794 Eh
Thermal correction to Gibbs Free Energy 0.037611 Eh
Sum of electronic and zero-point Energies -341.909739 Eh
Sum of electronic and thermal Energies -341.903374 Eh
Sum of electronic and thermal Enthalpies -341.902430 Eh
Sum of electronic and thermal Free Energies -341.940613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 -0.6967 3.1617 3.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1531 -34.0539 -36.5009 -7.9393 2.7814 -2.9266

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