GENERAL INFO

Title: 000147774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1102.75855140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7728 2.9905 -1.2784 9.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
76.1351 -130.2242 -141.4388 -10.5898 2.4888 -15.2216

JOB |

Energies

Energy Value Units
SCF Done: -1102.75851392 Eh
Zero-point correction 0.402969 Eh
Thermal correction to Energy 0.426162 Eh
Thermal correction to Enthalpy 0.427106 Eh
Thermal correction to Gibbs Free Energy 0.347876 Eh
Sum of electronic and zero-point Energies -1102.355545 Eh
Sum of electronic and thermal Energies -1102.332352 Eh
Sum of electronic and thermal Enthalpies -1102.331408 Eh
Sum of electronic and thermal Free Energies -1102.410638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7830 3.1745 -0.6966 10.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
80.1590 -119.7949 -151.9921 9.1817 -2.1244 1.3256

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