GENERAL INFO

Title: formic_acid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480675
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: CH2O2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -189.530604497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 0.9642 -0.0000 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6734 -12.7933 -16.4360 2.4009 0.5858 -0.4319

JOB |

Energies

Energy Value Units
SCF Done: -189.530604497 Eh
Zero-point correction 0.034135 Eh
Thermal correction to Energy 0.037282 Eh
Thermal correction to Enthalpy 0.038226 Eh
Thermal correction to Gibbs Free Energy 0.010078 Eh
Sum of electronic and zero-point Energies -189.496469 Eh
Sum of electronic and thermal Energies -189.493323 Eh
Sum of electronic and thermal Enthalpies -189.492378 Eh
Sum of electronic and thermal Free Energies -189.520527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 0.9642 -0.0000 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6734 -12.7933 -16.4360 2.4009 0.5858 -0.4319

JOB |

Energies

Energy Value Units
SCF Done: -189.752814865 Eh

Energy Value Units
HF -189.7528149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4099 0.9667 -0.0000 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9118 -12.8565 -16.7932 2.4242 0.6314 -0.4330

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