GENERAL INFO

Title: 000105526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86727
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: -1144.99074743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0786 -4.3695 2.8705 5.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6448 -117.3965 -150.6792 -2.9192 -2.9178 -5.1356

JOB |

Energies

Energy Value Units
SCF Done: -1144.99080366 Eh
Zero-point correction 0.356759 Eh
Thermal correction to Energy 0.379927 Eh
Thermal correction to Enthalpy 0.380871 Eh
Thermal correction to Gibbs Free Energy 0.302803 Eh
Sum of electronic and zero-point Energies -1144.634045 Eh
Sum of electronic and thermal Energies -1144.610876 Eh
Sum of electronic and thermal Enthalpies -1144.609932 Eh
Sum of electronic and thermal Free Energies -1144.688000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5226 -4.2514 2.8471 5.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4069 -119.6160 -150.7594 -6.0160 -2.1272 -4.7793

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