GENERAL INFO

Title: 000151278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94471
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: -760.575476855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5514 0.6354 -0.2649 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7017 -90.0097 -93.8433 5.9459 -2.0987 4.6534

JOB |

Energies

Energy Value Units
SCF Done: -760.575504439 Eh
Zero-point correction 0.214543 Eh
Thermal correction to Energy 0.229902 Eh
Thermal correction to Enthalpy 0.230846 Eh
Thermal correction to Gibbs Free Energy 0.172252 Eh
Sum of electronic and zero-point Energies -760.360962 Eh
Sum of electronic and thermal Energies -760.345603 Eh
Sum of electronic and thermal Enthalpies -760.344659 Eh
Sum of electronic and thermal Free Energies -760.403252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5551 -0.6137 0.2521 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9147 -91.0345 -92.9192 -6.1400 1.4385 4.8820

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