GENERAL INFO

Title: 000111684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1064.64984316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 -1.4294 0.8872 4.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4303 -135.7217 -114.1049 -14.2473 -15.0663 6.9320

JOB |

Energies

Energy Value Units
SCF Done: -1064.64985153 Eh
Zero-point correction 0.393826 Eh
Thermal correction to Energy 0.416786 Eh
Thermal correction to Enthalpy 0.417730 Eh
Thermal correction to Gibbs Free Energy 0.339011 Eh
Sum of electronic and zero-point Energies -1064.256025 Eh
Sum of electronic and thermal Energies -1064.233065 Eh
Sum of electronic and thermal Enthalpies -1064.232121 Eh
Sum of electronic and thermal Free Energies -1064.310840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1446 -0.4824 -1.3056 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5704 -111.0779 -137.8110 22.9370 1.3026 5.8628

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