GENERAL INFO

Title: 000007859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 1
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: -191.602368764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2286 0.2971 1.2713 1.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5044 -21.9647 -23.4634 -2.2550 -2.0362 -1.9626

JOB |

Energies

Energy Value Units
SCF Done: -191.602369612 Eh
Zero-point correction 0.059070 Eh
Thermal correction to Energy 0.063943 Eh
Thermal correction to Enthalpy 0.064888 Eh
Thermal correction to Gibbs Free Energy 0.032311 Eh
Sum of electronic and zero-point Energies -191.543300 Eh
Sum of electronic and thermal Energies -191.538426 Eh
Sum of electronic and thermal Enthalpies -191.537482 Eh
Sum of electronic and thermal Free Energies -191.570058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1942 0.1483 1.3289 1.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9818 -21.5435 -24.1490 -1.9495 -2.1403 -1.7959

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