GENERAL INFO

Title: 000010964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 2
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: -266.794081840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.4876 -0.0150 5.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8247 -30.2693 -27.5284 0.0001 -0.0006 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -266.794081836 Eh
Zero-point correction 0.062320 Eh
Thermal correction to Energy 0.066528 Eh
Thermal correction to Enthalpy 0.067472 Eh
Thermal correction to Gibbs Free Energy 0.034817 Eh
Sum of electronic and zero-point Energies -266.731761 Eh
Sum of electronic and thermal Energies -266.727554 Eh
Sum of electronic and thermal Enthalpies -266.726610 Eh
Sum of electronic and thermal Free Energies -266.759265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.4876 -0.0023 5.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8247 -30.5662 -27.5283 0.0000 0.0007 0.0222

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