GENERAL INFO

Title: 000110722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3
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: -553.106946006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0653 1.9073 -1.8622 6.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0863 -74.7707 -62.2048 3.0577 1.9171 -1.0543

JOB |

Energies

Energy Value Units
SCF Done: -553.106937598 Eh
Zero-point correction 0.176323 Eh
Thermal correction to Energy 0.187769 Eh
Thermal correction to Enthalpy 0.188713 Eh
Thermal correction to Gibbs Free Energy 0.138663 Eh
Sum of electronic and zero-point Energies -552.930615 Eh
Sum of electronic and thermal Energies -552.919169 Eh
Sum of electronic and thermal Enthalpies -552.918224 Eh
Sum of electronic and thermal Free Energies -552.968275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0088 -2.0965 -1.8422 6.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1748 -74.5728 -62.5867 2.4408 -2.7096 2.1518

Report data Creative Commons License
This HTML file Creative Commons License