GENERAL INFO

Title: 000245009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
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: -593.566190090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7275 2.6069 1.5410 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8030 -77.0490 -76.0353 -5.5121 2.9631 2.5360

JOB |

Energies

Energy Value Units
SCF Done: -593.566183034 Eh
Zero-point correction 0.224922 Eh
Thermal correction to Energy 0.239198 Eh
Thermal correction to Enthalpy 0.240142 Eh
Thermal correction to Gibbs Free Energy 0.182781 Eh
Sum of electronic and zero-point Energies -593.341261 Eh
Sum of electronic and thermal Energies -593.326985 Eh
Sum of electronic and thermal Enthalpies -593.326041 Eh
Sum of electronic and thermal Free Energies -593.383403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7964 1.8977 -2.3074 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8642 -78.7251 -74.1481 5.9265 1.1022 -1.6309

Report data Creative Commons License
This HTML file Creative Commons License