GENERAL INFO

Title: 000210903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N7O2
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: -1271.09064366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3137 -0.4807 4.8044 5.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4281 -161.6102 -150.4395 4.7240 -10.1992 -1.5742

JOB |

Energies

Energy Value Units
SCF Done: -1271.09040929 Eh
Zero-point correction 0.433961 Eh
Thermal correction to Energy 0.458100 Eh
Thermal correction to Enthalpy 0.459044 Eh
Thermal correction to Gibbs Free Energy 0.377985 Eh
Sum of electronic and zero-point Energies -1270.656448 Eh
Sum of electronic and thermal Energies -1270.632309 Eh
Sum of electronic and thermal Enthalpies -1270.631365 Eh
Sum of electronic and thermal Free Energies -1270.712424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8758 5.1011 0.0773 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8178 -152.6351 -160.6085 -13.1200 -2.5477 2.5841

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