GENERAL INFO

Title: 000022987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 O 6
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: -1568.16001426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8556 -0.8550 -1.1214 10.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3337 -184.6218 -199.3923 -15.8596 -42.1170 -6.9166

JOB |

Energies

Energy Value Units
SCF Done: -1568.15999587 Eh
Zero-point correction 0.378620 Eh
Thermal correction to Energy 0.408400 Eh
Thermal correction to Enthalpy 0.409344 Eh
Thermal correction to Gibbs Free Energy 0.311333 Eh
Sum of electronic and zero-point Energies -1567.781376 Eh
Sum of electronic and thermal Energies -1567.751596 Eh
Sum of electronic and thermal Enthalpies -1567.750652 Eh
Sum of electronic and thermal Free Energies -1567.848663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8406 1.4015 0.5977 10.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2015 -197.9512 -183.9927 42.3948 25.3159 -6.1925

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