GENERAL INFO

Title: 000258885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N4
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: -1034.58583437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 -1.8778 0.0336 1.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9238 -148.6978 -140.9028 0.1376 6.8182 0.2247

JOB |

Energies

Energy Value Units
SCF Done: -1034.58579760 Eh
Zero-point correction 0.454682 Eh
Thermal correction to Energy 0.476850 Eh
Thermal correction to Enthalpy 0.477794 Eh
Thermal correction to Gibbs Free Energy 0.400997 Eh
Sum of electronic and zero-point Energies -1034.131116 Eh
Sum of electronic and thermal Energies -1034.108947 Eh
Sum of electronic and thermal Enthalpies -1034.108003 Eh
Sum of electronic and thermal Free Energies -1034.184801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 1.8783 -0.0037 1.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1740 -148.8735 -140.6488 -0.0598 -6.2005 0.0860

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