GENERAL INFO

Title: 000000283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -188.976470994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5355 0.0000 1.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8182 -19.5488 -18.4206 -0.0003 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.976470997 Eh
Zero-point correction 0.018995 Eh
Thermal correction to Energy 0.022015 Eh
Thermal correction to Enthalpy 0.022959 Eh
Thermal correction to Gibbs Free Energy -0.004922 Eh
Sum of electronic and zero-point Energies -188.957476 Eh
Sum of electronic and thermal Energies -188.954456 Eh
Sum of electronic and thermal Enthalpies -188.953512 Eh
Sum of electronic and thermal Free Energies -188.981393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6659 0.0000 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8182 -19.6357 -18.4206 0.0000 0.0000 0.0000

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