GENERAL INFO

Title: 000088228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5
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: -1163.58667404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 4.0832 -3.1422 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1399 -145.7038 -160.4344 -5.2925 0.0050 13.7060

JOB |

Energies

Energy Value Units
SCF Done: -1163.58666508 Eh
Zero-point correction 0.432027 Eh
Thermal correction to Energy 0.458241 Eh
Thermal correction to Enthalpy 0.459185 Eh
Thermal correction to Gibbs Free Energy 0.371367 Eh
Sum of electronic and zero-point Energies -1163.154638 Eh
Sum of electronic and thermal Energies -1163.128424 Eh
Sum of electronic and thermal Enthalpies -1163.127480 Eh
Sum of electronic and thermal Free Energies -1163.215298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4460 -3.8885 -3.3698 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8621 -146.4329 -162.0162 -0.8121 2.2345 -13.0339

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