GENERAL INFO

Title: Tartar-emetic_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351631
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H6O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -607.614421778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -0.2752 0.2793 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6875 -57.8202 -62.6617 9.1305 0.5532 -2.4247

JOB |

Energies

Energy Value Units
SCF Done: -607.614421778 Eh
Zero-point correction 0.115167 Eh
Thermal correction to Energy 0.125362 Eh
Thermal correction to Enthalpy 0.126306 Eh
Thermal correction to Gibbs Free Energy 0.078843 Eh
Sum of electronic and zero-point Energies -607.499255 Eh
Sum of electronic and thermal Energies -607.489060 Eh
Sum of electronic and thermal Enthalpies -607.488116 Eh
Sum of electronic and thermal Free Energies -607.535579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -0.2752 0.2793 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6875 -57.8202 -62.6617 9.1305 0.5532 -2.4247

JOB |

Energies

Energy Value Units
SCF Done: -607.614421778 Eh

Energy Value Units
HF -607.6144218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -0.2752 0.2793 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6875 -57.8202 -62.6617 9.1305 0.5532 -2.4247

JOB |

Energies

Energy Value Units
SCF Done: -607.614421778 Eh

Energy Value Units
HF -607.6144218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -0.2752 0.2793 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6875 -57.8202 -62.6617 9.1305 0.5532 -2.4247

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -607.655151972 Eh

Energy Value Units
HF -607.655152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5625 -0.2461 0.3666 0.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9517 -57.3913 -62.0833 9.2066 0.5783 -2.4220

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