GENERAL INFO

Title: 000102337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82086
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: -877.181808465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4684 4.9501 2.2168 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8015 -97.0670 -118.6317 7.2973 -3.6751 -6.0266

JOB |

Energies

Energy Value Units
SCF Done: -877.181795916 Eh
Zero-point correction 0.278272 Eh
Thermal correction to Energy 0.296781 Eh
Thermal correction to Enthalpy 0.297726 Eh
Thermal correction to Gibbs Free Energy 0.229593 Eh
Sum of electronic and zero-point Energies -876.903524 Eh
Sum of electronic and thermal Energies -876.885015 Eh
Sum of electronic and thermal Enthalpies -876.884070 Eh
Sum of electronic and thermal Free Energies -876.952203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5660 -4.7069 2.2441 5.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9661 -99.9837 -118.7107 6.7621 5.3377 5.0276

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