GENERAL INFO

Title: 000253365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -516.171623393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2773 -0.1723 -1.3223 1.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5243 -55.5334 -64.0065 -1.5261 2.9022 1.5731

JOB |

Energies

Energy Value Units
SCF Done: -516.171670965 Eh
Zero-point correction 0.190672 Eh
Thermal correction to Energy 0.202802 Eh
Thermal correction to Enthalpy 0.203746 Eh
Thermal correction to Gibbs Free Energy 0.153399 Eh
Sum of electronic and zero-point Energies -515.980999 Eh
Sum of electronic and thermal Energies -515.968869 Eh
Sum of electronic and thermal Enthalpies -515.967925 Eh
Sum of electronic and thermal Free Energies -516.018272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0627 0.5298 -1.2531 1.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3800 -58.0678 -63.6584 3.1283 -2.2133 2.7242

Report data Creative Commons License
This HTML file Creative Commons License