GENERAL INFO

Title: h2p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97917
Program: Gaussian 16 AM64L-G16RevA.03
Author: Naeem, Muhammad Saad
Formula: C2H6O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -380.597827009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2310 -0.0386 -0.1074 0.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4995 -34.7391 -34.8045 -0.6987 5.7171 -1.2531

JOB |

Energies

Energy Value Units
SCF Done: -380.604934158 Eh
Zero-point correction 0.095230 Eh
Thermal correction to Energy 0.101753 Eh
Thermal correction to Enthalpy 0.102697 Eh
Thermal correction to Gibbs Free Energy 0.064977 Eh
Sum of electronic and zero-point Energies -380.509704 Eh
Sum of electronic and thermal Energies -380.503182 Eh
Sum of electronic and thermal Enthalpies -380.502237 Eh
Sum of electronic and thermal Free Energies -380.539957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2736 0.0000 0.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4618 -39.0641 -33.2968 0.0000 -1.1827 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License