GENERAL INFO

Title: 000040026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 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: -984.099756534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 -2.3167 -0.9961 2.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8472 -146.8119 -147.8296 -7.7669 2.8228 0.4528

JOB |

Energies

Energy Value Units
SCF Done: -984.099597609 Eh
Zero-point correction 0.521340 Eh
Thermal correction to Energy 0.547357 Eh
Thermal correction to Enthalpy 0.548301 Eh
Thermal correction to Gibbs Free Energy 0.461783 Eh
Sum of electronic and zero-point Energies -983.578257 Eh
Sum of electronic and thermal Energies -983.552241 Eh
Sum of electronic and thermal Enthalpies -983.551296 Eh
Sum of electronic and thermal Free Energies -983.637815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3869 -2.4112 0.7696 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5282 -146.8568 -147.9590 7.6656 3.3504 -0.5517

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