GENERAL INFO

Title: 000147127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1143.73591962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0665 4.0911 0.5845 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3328 -123.4328 -147.9078 0.5640 1.2455 -0.9037

JOB |

Energies

Energy Value Units
SCF Done: -1143.73592320 Eh
Zero-point correction 0.331068 Eh
Thermal correction to Energy 0.354817 Eh
Thermal correction to Enthalpy 0.355761 Eh
Thermal correction to Gibbs Free Energy 0.274774 Eh
Sum of electronic and zero-point Energies -1143.404855 Eh
Sum of electronic and thermal Energies -1143.381106 Eh
Sum of electronic and thermal Enthalpies -1143.380162 Eh
Sum of electronic and thermal Free Energies -1143.461149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1403 -4.0857 -0.2718 4.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5759 -123.5760 -147.6420 -0.2204 -1.0736 -2.8329

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