GENERAL INFO

Title: 000006335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3734
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -116.474624327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9600 -0.0075 0.0052 0.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0813 -19.4806 -19.4803 -0.0144 0.0101 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -116.474624363 Eh
Zero-point correction 0.054658 Eh
Thermal correction to Energy 0.058657 Eh
Thermal correction to Enthalpy 0.059601 Eh
Thermal correction to Gibbs Free Energy 0.030386 Eh
Sum of electronic and zero-point Energies -116.419967 Eh
Sum of electronic and thermal Energies -116.415968 Eh
Sum of electronic and thermal Enthalpies -116.415023 Eh
Sum of electronic and thermal Free Energies -116.444238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9600 0.0074 0.0046 0.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3312 -19.4803 -19.4806 0.0173 0.0107 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License