GENERAL INFO

Title: 000285988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N6O
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: -1217.98883886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2104 -1.6164 -3.1749 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3689 -160.9169 -167.0129 -13.5463 13.0129 10.4818

JOB |

Energies

Energy Value Units
SCF Done: -1217.98885908 Eh
Zero-point correction 0.441677 Eh
Thermal correction to Energy 0.469150 Eh
Thermal correction to Enthalpy 0.470094 Eh
Thermal correction to Gibbs Free Energy 0.379196 Eh
Sum of electronic and zero-point Energies -1217.547182 Eh
Sum of electronic and thermal Energies -1217.519709 Eh
Sum of electronic and thermal Enthalpies -1217.518765 Eh
Sum of electronic and thermal Free Energies -1217.609663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3210 -1.6389 3.1188 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3524 -156.3429 -166.5201 12.8329 15.3954 -7.1614

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