GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443361
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C4H4O3
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 298.150 K
Pressure 1.00000 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: -380.319654063 Eh
Zero-point correction 0.074394 Eh
Thermal correction to Energy 0.081372 Eh
Thermal correction to Enthalpy 0.082316 Eh
Thermal correction to Gibbs Free Energy 0.043117 Eh
Sum of electronic and zero-point Energies -380.245260 Eh
Sum of electronic and thermal Energies -380.238282 Eh
Sum of electronic and thermal Enthalpies -380.237338 Eh
Sum of electronic and thermal Free Energies -380.276537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2719 1.5535 0.7535 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5172 -32.3403 -39.6737 -3.7221 -0.2011 -3.0797

JOB |

Energies

Energy Value Units
SCF Done: -380.319654063 Eh
Zero-point correction 0.074394 Eh
Thermal correction to Energy 0.081372 Eh
Thermal correction to Enthalpy 0.082316 Eh
Thermal correction to Gibbs Free Energy 0.043117 Eh
Sum of electronic and zero-point Energies -380.245260 Eh
Sum of electronic and thermal Energies -380.238282 Eh
Sum of electronic and thermal Enthalpies -380.237338 Eh
Sum of electronic and thermal Free Energies -380.276537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2719 1.5535 0.7535 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5172 -32.3403 -39.6737 -3.7221 -0.2011 -3.0797

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