GENERAL INFO

Title: 000167497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 O 3
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: -265.782121891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 -0.3117 -0.8730 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3551 -20.7635 -22.9964 -5.0930 0.7568 1.2453

JOB |

Energies

Energy Value Units
SCF Done: -265.782132168 Eh
Zero-point correction 0.057185 Eh
Thermal correction to Energy 0.062380 Eh
Thermal correction to Enthalpy 0.063324 Eh
Thermal correction to Gibbs Free Energy 0.029575 Eh
Sum of electronic and zero-point Energies -265.724947 Eh
Sum of electronic and thermal Energies -265.719752 Eh
Sum of electronic and thermal Enthalpies -265.718808 Eh
Sum of electronic and thermal Free Energies -265.752557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 -0.8735 0.4501 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5659 -20.3364 -23.9168 3.0765 4.4504 0.9990

Report data Creative Commons License
This HTML file Creative Commons License