GENERAL INFO

Title: 000104745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -267.490510269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8397 -1.8532 -0.0057 5.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2185 -40.5330 -31.3616 1.0633 -0.0122 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -267.490509664 Eh
Zero-point correction 0.074476 Eh
Thermal correction to Energy 0.079380 Eh
Thermal correction to Enthalpy 0.080324 Eh
Thermal correction to Gibbs Free Energy 0.046440 Eh
Sum of electronic and zero-point Energies -267.416034 Eh
Sum of electronic and thermal Energies -267.411130 Eh
Sum of electronic and thermal Enthalpies -267.410185 Eh
Sum of electronic and thermal Free Energies -267.444069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3356 -1.8148 0.0241 5.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1761 -40.5965 -31.3618 -0.9214 -0.0546 -0.0420

Report data Creative Commons License
This HTML file Creative Commons License