GENERAL INFO

Title: 000161866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 2 O 9
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1633.97940756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9946 -3.7108 1.8174 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5595 -148.8480 -178.5872 -12.6269 -14.0000 -4.8424

JOB |

Energies

Energy Value Units
SCF Done: -1633.97949432 Eh
Zero-point correction 0.376076 Eh
Thermal correction to Energy 0.406812 Eh
Thermal correction to Enthalpy 0.407757 Eh
Thermal correction to Gibbs Free Energy 0.314381 Eh
Sum of electronic and zero-point Energies -1633.603418 Eh
Sum of electronic and thermal Energies -1633.572682 Eh
Sum of electronic and thermal Enthalpies -1633.571738 Eh
Sum of electronic and thermal Free Energies -1633.665113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3750 -3.2155 -1.2956 7.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9992 -144.8086 -181.2579 16.3530 -7.0928 3.7102

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