GENERAL INFO

Title: 000021615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -799.777772341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3611 1.5667 -2.9238 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3838 -97.1218 -103.2362 2.5835 7.8472 -3.3370

JOB |

Energies

Energy Value Units
SCF Done: -799.777749940 Eh
Zero-point correction 0.239317 Eh
Thermal correction to Energy 0.256903 Eh
Thermal correction to Enthalpy 0.257847 Eh
Thermal correction to Gibbs Free Energy 0.190824 Eh
Sum of electronic and zero-point Energies -799.538433 Eh
Sum of electronic and thermal Energies -799.520847 Eh
Sum of electronic and thermal Enthalpies -799.519903 Eh
Sum of electronic and thermal Free Energies -799.586926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4319 1.4662 -2.9421 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4165 -97.2457 -103.3093 1.2056 6.6601 -4.0106

Report data Creative Commons License
This HTML file Creative Commons License