GENERAL INFO

Title: 000056871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 7
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: -1595.07354019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3081 -3.4499 0.5692 9.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6385 -190.9333 -192.5962 13.0630 -14.5287 3.7702

JOB |

Energies

Energy Value Units
SCF Done: -1595.07351143 Eh
Zero-point correction 0.414917 Eh
Thermal correction to Energy 0.446475 Eh
Thermal correction to Enthalpy 0.447420 Eh
Thermal correction to Gibbs Free Energy 0.346611 Eh
Sum of electronic and zero-point Energies -1594.658594 Eh
Sum of electronic and thermal Energies -1594.627036 Eh
Sum of electronic and thermal Enthalpies -1594.626092 Eh
Sum of electronic and thermal Free Energies -1594.726901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8080 0.6491 -1.4972 9.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6973 -187.2521 -189.5399 19.0190 -3.3692 -1.2159

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