GENERAL INFO

Title: /Small_Molecules HCOO(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251493
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: CHO2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -189.133900479 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7609 -2.3068 2.1098 3.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5722 -19.9294 -19.5270 1.4811 -0.4730 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -189.133900479 Eh
Zero-point correction 0.019991 Eh
Thermal correction to Energy 0.022962 Eh
Thermal correction to Enthalpy 0.023907 Eh
Thermal correction to Gibbs Free Energy -0.003813 Eh
Sum of electronic and zero-point Energies -189.113909 Eh
Sum of electronic and thermal Energies -189.110938 Eh
Sum of electronic and thermal Enthalpies -189.109994 Eh
Sum of electronic and thermal Free Energies -189.137713 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7609 -2.3068 2.1098 3.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5722 -19.9294 -19.5270 1.4811 -0.4730 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -189.133900479 Eh

Energy Value Units
HF -189.1339005 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7609 -2.3068 2.1098 3.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5722 -19.9294 -19.5270 1.4811 -0.4730 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -189.380185720 Eh

Energy Value Units
HF -189.3801857 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 -1.7501 2.6546 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1004 -20.4445 -21.0475 1.6442 -0.5417 0.4315

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