GENERAL INFO

Title: 000101844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -761.831821680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8700 0.1954 0.7344 2.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1213 -102.9369 -95.1844 1.2065 3.3196 1.0794

JOB |

Energies

Energy Value Units
SCF Done: -761.831821065 Eh
Zero-point correction 0.241399 Eh
Thermal correction to Energy 0.255867 Eh
Thermal correction to Enthalpy 0.256811 Eh
Thermal correction to Gibbs Free Energy 0.198649 Eh
Sum of electronic and zero-point Energies -761.590422 Eh
Sum of electronic and thermal Energies -761.575954 Eh
Sum of electronic and thermal Enthalpies -761.575010 Eh
Sum of electronic and thermal Free Energies -761.633172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8603 -0.2240 -0.7503 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3354 -102.8434 -95.1672 -1.3075 -3.2398 1.3895

Report data Creative Commons License
This HTML file Creative Commons License