GENERAL INFO

Title: HCO3-_with_IR_vib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413706
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: CHO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -264.692298727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4241 -0.0040 -0.0019 4.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1371 -34.0335 -23.6832 0.0336 0.0027 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -264.692298727 Eh
Zero-point correction 0.026129 Eh
Thermal correction to Energy 0.029642 Eh
Thermal correction to Enthalpy 0.030586 Eh
Thermal correction to Gibbs Free Energy 0.000371 Eh
Sum of electronic and zero-point Energies -264.666170 Eh
Sum of electronic and thermal Energies -264.662657 Eh
Sum of electronic and thermal Enthalpies -264.661713 Eh
Sum of electronic and thermal Free Energies -264.691928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4241 -0.0040 -0.0019 4.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1371 -34.0335 -23.6832 0.0336 0.0027 0.0002

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