GENERAL INFO

Title: 000004261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 3
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: -1255.33778543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7198 0.8325 3.9253 4.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5715 -156.6538 -157.8557 -24.3922 -12.1586 6.3887

JOB |

Energies

Energy Value Units
SCF Done: -1255.33774655 Eh
Zero-point correction 0.375708 Eh
Thermal correction to Energy 0.400809 Eh
Thermal correction to Enthalpy 0.401753 Eh
Thermal correction to Gibbs Free Energy 0.313850 Eh
Sum of electronic and zero-point Energies -1254.962039 Eh
Sum of electronic and thermal Energies -1254.936938 Eh
Sum of electronic and thermal Enthalpies -1254.935994 Eh
Sum of electronic and thermal Free Energies -1255.023897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7237 -2.8683 2.8058 4.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6886 -150.9414 -163.2622 -27.1990 -2.9571 -1.7814

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