GENERAL INFO

Title: HTEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312057
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: C6H16NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -518.398869425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9140 -2.1390 1.0073 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7848 -50.8631 -50.3611 3.9455 -4.1358 5.1451

JOB |

Energies

Energy Value Units
SCF Done: -518.398869425 Eh
Zero-point correction 0.241086 Eh
Thermal correction to Energy 0.252906 Eh
Thermal correction to Enthalpy 0.253851 Eh
Thermal correction to Gibbs Free Energy 0.203414 Eh
Sum of electronic and zero-point Energies -518.157783 Eh
Sum of electronic and thermal Energies -518.145963 Eh
Sum of electronic and thermal Enthalpies -518.145019 Eh
Sum of electronic and thermal Free Energies -518.195455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9140 -2.1390 1.0073 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7848 -50.8631 -50.3611 3.9455 -4.1358 5.1451

Report data Creative Commons License
This HTML file Creative Commons License