GENERAL INFO

Title: 000136332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -264.405041569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0832 -25.9976 -25.9878 -0.0080 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.405041566 Eh
Zero-point correction 0.020574 Eh
Thermal correction to Energy 0.024979 Eh
Thermal correction to Enthalpy 0.025923 Eh
Thermal correction to Gibbs Free Energy -0.004338 Eh
Sum of electronic and zero-point Energies -264.384468 Eh
Sum of electronic and thermal Energies -264.380063 Eh
Sum of electronic and thermal Enthalpies -264.379119 Eh
Sum of electronic and thermal Free Energies -264.409379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0830 -25.9978 -25.9878 -0.0510 0.0000 0.0000

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