GENERAL INFO

Title: 000267015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O2
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: -1182.50524602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2859 -0.2619 -0.3842 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4897 -130.8219 -158.6446 14.9668 -20.7435 1.7204

JOB |

Energies

Energy Value Units
SCF Done: -1182.50523318 Eh
Zero-point correction 0.411066 Eh
Thermal correction to Energy 0.437395 Eh
Thermal correction to Enthalpy 0.438340 Eh
Thermal correction to Gibbs Free Energy 0.351821 Eh
Sum of electronic and zero-point Energies -1182.094167 Eh
Sum of electronic and thermal Energies -1182.067838 Eh
Sum of electronic and thermal Enthalpies -1182.066894 Eh
Sum of electronic and thermal Free Energies -1182.153413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 5.9985 1.9343 6.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3041 -144.4085 -171.5711 -13.3742 -6.6644 -13.6014

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