GENERAL INFO

Title: 000133550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 5
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: -1388.31958736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5288 2.6139 2.9599 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7103 -174.3915 -177.1142 1.3964 10.3288 3.7404

JOB |

Energies

Energy Value Units
SCF Done: -1388.31955795 Eh
Zero-point correction 0.366768 Eh
Thermal correction to Energy 0.393745 Eh
Thermal correction to Enthalpy 0.394689 Eh
Thermal correction to Gibbs Free Energy 0.305137 Eh
Sum of electronic and zero-point Energies -1387.952790 Eh
Sum of electronic and thermal Energies -1387.925813 Eh
Sum of electronic and thermal Enthalpies -1387.924869 Eh
Sum of electronic and thermal Free Energies -1388.014421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7537 -2.0214 3.3503 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2878 -175.7359 -176.5237 -0.1159 -10.7527 -4.1758

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