GENERAL INFO

Title: 000035990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1
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: -872.365932365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.9432 0.0588 0.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0536 -129.8722 -137.4709 -0.7000 0.7545 0.7133

JOB |

Energies

Energy Value Units
SCF Done: -872.365827101 Eh
Zero-point correction 0.472476 Eh
Thermal correction to Energy 0.492544 Eh
Thermal correction to Enthalpy 0.493488 Eh
Thermal correction to Gibbs Free Energy 0.423688 Eh
Sum of electronic and zero-point Energies -871.893352 Eh
Sum of electronic and thermal Energies -871.873283 Eh
Sum of electronic and thermal Enthalpies -871.872339 Eh
Sum of electronic and thermal Free Energies -871.942139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 0.9441 -0.0333 0.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0411 -130.2691 -137.1873 -0.9829 -0.8486 -1.4313

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