GENERAL INFO

Title: 000162662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 8
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: -1613.62542903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0195 -0.1121 0.6049 10.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5875 -197.7993 -201.2548 8.0216 9.2633 -15.0926

JOB |

Energies

Energy Value Units
SCF Done: -1613.62534204 Eh
Zero-point correction 0.382181 Eh
Thermal correction to Energy 0.410227 Eh
Thermal correction to Enthalpy 0.411171 Eh
Thermal correction to Gibbs Free Energy 0.317544 Eh
Sum of electronic and zero-point Energies -1613.243161 Eh
Sum of electronic and thermal Energies -1613.215115 Eh
Sum of electronic and thermal Enthalpies -1613.214171 Eh
Sum of electronic and thermal Free Energies -1613.307798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8460 -1.5985 1.1206 10.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6173 -206.0174 -190.0884 9.7203 8.3864 -10.6363

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