GENERAL INFO

Title: 000108041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 5 O 2
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: -1234.25702966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5411 -1.1005 6.7097 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3727 -166.5700 -153.1375 28.1112 9.1421 -4.8700

JOB |

Energies

Energy Value Units
SCF Done: -1234.25697474 Eh
Zero-point correction 0.363904 Eh
Thermal correction to Energy 0.388031 Eh
Thermal correction to Enthalpy 0.388975 Eh
Thermal correction to Gibbs Free Energy 0.306202 Eh
Sum of electronic and zero-point Energies -1233.893071 Eh
Sum of electronic and thermal Energies -1233.868944 Eh
Sum of electronic and thermal Enthalpies -1233.867999 Eh
Sum of electronic and thermal Free Energies -1233.950772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4889 -6.8335 0.0637 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4153 -151.3350 -167.5080 5.1042 29.8515 -1.9690

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