GENERAL INFO

Title: 000209925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -978.154743182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 -0.0342 -0.2230 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3607 -139.8690 -149.1926 17.4292 -8.1845 -1.2584

JOB |

Energies

Energy Value Units
SCF Done: -978.154757115 Eh
Zero-point correction 0.412555 Eh
Thermal correction to Energy 0.434000 Eh
Thermal correction to Enthalpy 0.434944 Eh
Thermal correction to Gibbs Free Energy 0.359648 Eh
Sum of electronic and zero-point Energies -977.742202 Eh
Sum of electronic and thermal Energies -977.720757 Eh
Sum of electronic and thermal Enthalpies -977.719813 Eh
Sum of electronic and thermal Free Energies -977.795109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 0.0097 0.2258 0.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9873 -141.1217 -149.2288 -17.0421 8.4556 -1.0287

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