GENERAL INFO

Title: 000265304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N5
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: -1048.31659902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9047 -1.9215 0.2288 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3422 -140.1011 -140.9094 3.1080 -2.7220 5.2948

JOB |

Energies

Energy Value Units
SCF Done: -1048.31659877 Eh
Zero-point correction 0.395376 Eh
Thermal correction to Energy 0.418020 Eh
Thermal correction to Enthalpy 0.418964 Eh
Thermal correction to Gibbs Free Energy 0.340755 Eh
Sum of electronic and zero-point Energies -1047.921222 Eh
Sum of electronic and thermal Energies -1047.898579 Eh
Sum of electronic and thermal Enthalpies -1047.897635 Eh
Sum of electronic and thermal Free Energies -1047.975844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0527 -1.5091 1.0851 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8984 -137.3077 -144.3334 4.2771 -2.7198 3.4093

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