GENERAL INFO

Title: 000233700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -515.058683734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9269 -3.9361 -0.0924 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5330 -55.6378 -58.7804 1.6868 0.0570 0.0515

JOB |

Energies

Energy Value Units
SCF Done: -515.058687061 Eh
Zero-point correction 0.168669 Eh
Thermal correction to Energy 0.179612 Eh
Thermal correction to Enthalpy 0.180556 Eh
Thermal correction to Gibbs Free Energy 0.132202 Eh
Sum of electronic and zero-point Energies -514.890018 Eh
Sum of electronic and thermal Energies -514.879075 Eh
Sum of electronic and thermal Enthalpies -514.878131 Eh
Sum of electronic and thermal Free Energies -514.926485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7702 3.9708 0.0062 4.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3581 -55.8954 -58.7811 -2.1515 0.0284 -0.0061

Report data Creative Commons License
This HTML file Creative Commons License