GENERAL INFO

Title: 000207566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -760.565887890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1900 1.3999 -0.5520 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4312 -87.5807 -95.3286 -2.6645 -6.4151 -3.5765

JOB |

Energies

Energy Value Units
SCF Done: -760.565893322 Eh
Zero-point correction 0.215356 Eh
Thermal correction to Energy 0.230432 Eh
Thermal correction to Enthalpy 0.231376 Eh
Thermal correction to Gibbs Free Energy 0.169463 Eh
Sum of electronic and zero-point Energies -760.350538 Eh
Sum of electronic and thermal Energies -760.335461 Eh
Sum of electronic and thermal Enthalpies -760.334517 Eh
Sum of electronic and thermal Free Energies -760.396431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2627 -1.3198 0.4461 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9307 -87.7872 -94.6113 3.3222 6.2249 -3.6521

Report data Creative Commons License
This HTML file Creative Commons License