GENERAL INFO

Title: 000095727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60706
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: -760.623268213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9741 0.9547 0.4543 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8743 -103.1335 -93.6650 11.1869 0.4807 6.6715

JOB |

Energies

Energy Value Units
SCF Done: -760.623260926 Eh
Zero-point correction 0.217515 Eh
Thermal correction to Energy 0.232010 Eh
Thermal correction to Enthalpy 0.232954 Eh
Thermal correction to Gibbs Free Energy 0.174141 Eh
Sum of electronic and zero-point Energies -760.405746 Eh
Sum of electronic and thermal Energies -760.391251 Eh
Sum of electronic and thermal Enthalpies -760.390307 Eh
Sum of electronic and thermal Free Energies -760.449120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0112 0.7010 0.5730 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0632 -105.6396 -92.2896 10.1482 1.9840 5.3757

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