GENERAL INFO

Title: 000000281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -113.156542442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1023 0.0000 0.0000 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8589 -10.0789 -10.0789 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.156542442 Eh
Zero-point correction 0.004422 Eh
Thermal correction to Energy 0.006783 Eh
Thermal correction to Enthalpy 0.007727 Eh
Thermal correction to Gibbs Free Energy -0.014784 Eh
Sum of electronic and zero-point Energies -113.152120 Eh
Sum of electronic and thermal Energies -113.149759 Eh
Sum of electronic and thermal Enthalpies -113.148815 Eh
Sum of electronic and thermal Free Energies -113.171326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1023 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0789 -10.0789 -12.8762 0.0000 0.0000 0.0000

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