GENERAL INFO

Title: /Reactants COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476160
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H6O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -306.140945459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -2.1218 -0.0001 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8580 -38.2371 -35.7759 2.6550 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -306.140945459 Eh
Zero-point correction 0.096141 Eh
Thermal correction to Energy 0.102771 Eh
Thermal correction to Enthalpy 0.103715 Eh
Thermal correction to Gibbs Free Energy 0.065623 Eh
Sum of electronic and zero-point Energies -306.044805 Eh
Sum of electronic and thermal Energies -306.038174 Eh
Sum of electronic and thermal Enthalpies -306.037230 Eh
Sum of electronic and thermal Free Energies -306.075323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -2.1218 -0.0001 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8580 -38.2371 -35.7759 2.6550 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -306.490237814 Eh

Energy Value Units
HF -306.4902378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5647 -2.2220 -0.0002 2.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1197 -38.5308 -36.2727 2.7186 0.0007 -0.0005

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