GENERAL INFO

Title: hp-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: C2H5O4
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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

JOB |

Energies

Energy Value Units
SCF Done: -380.028609080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 -1.8179 -0.1472 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1209 -47.8547 -38.5253 0.3866 -2.1218 0.2398

JOB |

Energies

Energy Value Units
SCF Done: -380.028609080 Eh
Zero-point correction 0.079238 Eh
Thermal correction to Energy 0.085161 Eh
Thermal correction to Enthalpy 0.086105 Eh
Thermal correction to Gibbs Free Energy 0.049569 Eh
Sum of electronic and zero-point Energies -379.949371 Eh
Sum of electronic and thermal Energies -379.943448 Eh
Sum of electronic and thermal Enthalpies -379.942504 Eh
Sum of electronic and thermal Free Energies -379.979041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 -1.8179 -0.1472 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1209 -47.8547 -38.5253 0.3866 -2.1218 0.2398

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