GENERAL INFO

Title: 000280862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192463
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: -1218.01042051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 2.1644 -1.9735 3.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9526 -147.5644 -159.6261 -9.4520 -5.0608 -3.5674

JOB |

Energies

Energy Value Units
SCF Done: -1218.01040718 Eh
Zero-point correction 0.441646 Eh
Thermal correction to Energy 0.469231 Eh
Thermal correction to Enthalpy 0.470175 Eh
Thermal correction to Gibbs Free Energy 0.380702 Eh
Sum of electronic and zero-point Energies -1217.568761 Eh
Sum of electronic and thermal Energies -1217.541177 Eh
Sum of electronic and thermal Enthalpies -1217.540232 Eh
Sum of electronic and thermal Free Energies -1217.629705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7523 -2.0470 -2.0845 3.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0589 -148.5824 -159.7848 -10.6604 5.1234 4.4036

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