GENERAL INFO

Title: 000102727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81825
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: -761.796846363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3509 0.8112 4.3673 6.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0948 -99.1692 -86.1857 -8.9817 1.3583 -3.8904

JOB |

Energies

Energy Value Units
SCF Done: -761.796757433 Eh
Zero-point correction 0.236876 Eh
Thermal correction to Energy 0.253560 Eh
Thermal correction to Enthalpy 0.254504 Eh
Thermal correction to Gibbs Free Energy 0.189827 Eh
Sum of electronic and zero-point Energies -761.559881 Eh
Sum of electronic and thermal Energies -761.543198 Eh
Sum of electronic and thermal Enthalpies -761.542254 Eh
Sum of electronic and thermal Free Energies -761.606930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9431 -1.9386 -4.4907 6.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1513 -103.6753 -87.0519 9.4056 -1.8619 -4.3077

Report data Creative Commons License
This HTML file Creative Commons License