GENERAL INFO

Title: 000184849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 4
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: -1145.01150488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5697 2.1444 4.0183 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4887 -122.2888 -148.8103 -11.9402 -3.3512 2.0736

JOB |

Energies

Energy Value Units
SCF Done: -1145.01141852 Eh
Zero-point correction 0.356585 Eh
Thermal correction to Energy 0.380280 Eh
Thermal correction to Enthalpy 0.381225 Eh
Thermal correction to Gibbs Free Energy 0.295117 Eh
Sum of electronic and zero-point Energies -1144.654834 Eh
Sum of electronic and thermal Energies -1144.631138 Eh
Sum of electronic and thermal Enthalpies -1144.630194 Eh
Sum of electronic and thermal Free Energies -1144.716302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6234 2.5905 -3.7092 5.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5552 -123.8347 -148.3550 12.8238 -1.6843 1.8385

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