GENERAL INFO

Title: 000012586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -267.998083536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.4798 -0.0021 1.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2395 -24.7431 -29.2361 0.0020 -1.2685 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -267.998077548 Eh
Zero-point correction 0.089516 Eh
Thermal correction to Energy 0.093581 Eh
Thermal correction to Enthalpy 0.094525 Eh
Thermal correction to Gibbs Free Energy 0.062534 Eh
Sum of electronic and zero-point Energies -267.908562 Eh
Sum of electronic and thermal Energies -267.904496 Eh
Sum of electronic and thermal Enthalpies -267.903552 Eh
Sum of electronic and thermal Free Energies -267.935544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4799 0.0015 0.0021 1.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7630 -36.1674 -29.3082 0.0021 -0.0009 1.4524

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