GENERAL INFO

Title: 000252419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N5O3
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: -1276.13965122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9749 0.4756 1.7900 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1392 -164.1409 -168.0656 -8.7996 -12.3240 -2.3194

JOB |

Energies

Energy Value Units
SCF Done: -1276.13960720 Eh
Zero-point correction 0.450553 Eh
Thermal correction to Energy 0.478305 Eh
Thermal correction to Enthalpy 0.479249 Eh
Thermal correction to Gibbs Free Energy 0.388840 Eh
Sum of electronic and zero-point Energies -1275.689055 Eh
Sum of electronic and thermal Energies -1275.661302 Eh
Sum of electronic and thermal Enthalpies -1275.660358 Eh
Sum of electronic and thermal Free Energies -1275.750767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8984 -1.9033 -0.8437 6.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8743 -169.5225 -163.1441 15.2926 -0.1906 -1.6192

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