GENERAL INFO

Title: 000181786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 4 O 4
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: -1367.34325340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1558 -0.8900 -5.6534 5.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3172 -160.7279 -183.9301 18.3528 1.7865 -4.0766

JOB |

Energies

Energy Value Units
SCF Done: -1367.34334906 Eh
Zero-point correction 0.364487 Eh
Thermal correction to Energy 0.388251 Eh
Thermal correction to Enthalpy 0.389195 Eh
Thermal correction to Gibbs Free Energy 0.309976 Eh
Sum of electronic and zero-point Energies -1366.978862 Eh
Sum of electronic and thermal Energies -1366.955098 Eh
Sum of electronic and thermal Enthalpies -1366.954154 Eh
Sum of electronic and thermal Free Energies -1367.033373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9817 -0.8042 -5.6995 5.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0860 -165.2559 -184.8189 18.2986 1.3112 -3.1255

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