GENERAL INFO

Title: 000026109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -877.201844763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0749 -0.9317 -0.0283 1.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4839 -113.2982 -124.3222 -4.2876 0.0799 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -877.201834108 Eh
Zero-point correction 0.278910 Eh
Thermal correction to Energy 0.296923 Eh
Thermal correction to Enthalpy 0.297868 Eh
Thermal correction to Gibbs Free Energy 0.230341 Eh
Sum of electronic and zero-point Energies -876.922924 Eh
Sum of electronic and thermal Energies -876.904911 Eh
Sum of electronic and thermal Enthalpies -876.903966 Eh
Sum of electronic and thermal Free Energies -876.971493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7263 -1.2234 0.0134 1.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9295 -114.6646 -124.3358 -0.2443 -0.1729 -0.5302

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