GENERAL INFO

Title: 000047411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30233
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: -761.726762062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0969 -0.7493 1.5337 2.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4986 -83.8579 -103.1155 -2.7919 11.3148 1.2425

JOB |

Energies

Energy Value Units
SCF Done: -761.726766021 Eh
Zero-point correction 0.232879 Eh
Thermal correction to Energy 0.249433 Eh
Thermal correction to Enthalpy 0.250377 Eh
Thermal correction to Gibbs Free Energy 0.187704 Eh
Sum of electronic and zero-point Energies -761.493887 Eh
Sum of electronic and thermal Energies -761.477333 Eh
Sum of electronic and thermal Enthalpies -761.476389 Eh
Sum of electronic and thermal Free Energies -761.539062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0666 -1.0307 1.4057 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9303 -85.0094 -102.5199 -4.6998 10.4078 4.7971

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