GENERAL INFO

Title: 000123173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -116.434400879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 0.0001 0.0000 0.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8905 -16.8070 -19.3849 -0.0004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -116.434402234 Eh
Zero-point correction 0.054883 Eh
Thermal correction to Energy 0.058251 Eh
Thermal correction to Enthalpy 0.059195 Eh
Thermal correction to Gibbs Free Energy 0.030864 Eh
Sum of electronic and zero-point Energies -116.379519 Eh
Sum of electronic and thermal Energies -116.376151 Eh
Sum of electronic and thermal Enthalpies -116.375207 Eh
Sum of electronic and thermal Free Energies -116.403538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2771 0.2135 0.0000 0.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4761 -17.2047 -19.3851 -0.5159 0.0000 0.0000

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