GENERAL INFO

Title: 000149378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 8
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: -1172.53070813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 3.8375 0.5932 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4865 -154.6064 -148.2527 0.0015 -0.0840 16.0706

JOB |

Energies

Energy Value Units
SCF Done: -1172.53070716 Eh
Zero-point correction 0.372773 Eh
Thermal correction to Energy 0.396648 Eh
Thermal correction to Enthalpy 0.397592 Eh
Thermal correction to Gibbs Free Energy 0.315182 Eh
Sum of electronic and zero-point Energies -1172.157934 Eh
Sum of electronic and thermal Energies -1172.134059 Eh
Sum of electronic and thermal Enthalpies -1172.133115 Eh
Sum of electronic and thermal Free Energies -1172.215526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0201 3.8386 0.5864 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4867 -154.7268 -148.2786 0.0453 -0.1197 16.1672

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