GENERAL INFO

Title: 000013074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10295
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: -761.781857000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 1.1429 -0.1275 1.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8511 -94.1692 -96.7547 1.3576 -3.1076 4.6024

JOB |

Energies

Energy Value Units
SCF Done: -761.781830252 Eh
Zero-point correction 0.235638 Eh
Thermal correction to Energy 0.251536 Eh
Thermal correction to Enthalpy 0.252480 Eh
Thermal correction to Gibbs Free Energy 0.191213 Eh
Sum of electronic and zero-point Energies -761.546192 Eh
Sum of electronic and thermal Energies -761.530294 Eh
Sum of electronic and thermal Enthalpies -761.529350 Eh
Sum of electronic and thermal Free Energies -761.590617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2689 -1.1174 0.1075 1.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5518 -94.5021 -97.8099 1.2504 4.9773 3.2796

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