GENERAL INFO

Title: 000000753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -344.353233527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9292 1.5986 1.0568 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8019 -33.4617 -37.5423 -3.0716 -1.4623 0.6612

JOB |

Energies

Energy Value Units
SCF Done: -344.353246547 Eh
Zero-point correction 0.114733 Eh
Thermal correction to Energy 0.122175 Eh
Thermal correction to Enthalpy 0.123120 Eh
Thermal correction to Gibbs Free Energy 0.083517 Eh
Sum of electronic and zero-point Energies -344.238514 Eh
Sum of electronic and thermal Energies -344.231071 Eh
Sum of electronic and thermal Enthalpies -344.230127 Eh
Sum of electronic and thermal Free Energies -344.269730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9396 -1.5361 1.1093 4.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4454 -33.5710 -37.7730 -2.9466 1.2558 -0.7487

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