GENERAL INFO

Title: 000090997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3
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: -980.499424658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 0.6647 0.4578 0.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7931 -138.2013 -141.5034 -0.8176 -3.9734 3.7195

JOB |

Energies

Energy Value Units
SCF Done: -980.499420424 Eh
Zero-point correction 0.457861 Eh
Thermal correction to Energy 0.480902 Eh
Thermal correction to Enthalpy 0.481846 Eh
Thermal correction to Gibbs Free Energy 0.402225 Eh
Sum of electronic and zero-point Energies -980.041560 Eh
Sum of electronic and thermal Energies -980.018518 Eh
Sum of electronic and thermal Enthalpies -980.017574 Eh
Sum of electronic and thermal Free Energies -980.097196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5075 -0.6295 0.4776 0.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1459 -138.4945 -141.1113 -0.6733 3.9799 -3.9594

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