GENERAL INFO

Title: 000033424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 5
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: -861.625825103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 1.6103 -0.6062 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7875 -117.1082 -125.4720 -0.6842 -2.5897 -2.5013

JOB |

Energies

Energy Value Units
SCF Done: -861.625799782 Eh
Zero-point correction 0.429324 Eh
Thermal correction to Energy 0.452392 Eh
Thermal correction to Enthalpy 0.453336 Eh
Thermal correction to Gibbs Free Energy 0.375564 Eh
Sum of electronic and zero-point Energies -861.196476 Eh
Sum of electronic and thermal Energies -861.173408 Eh
Sum of electronic and thermal Enthalpies -861.172464 Eh
Sum of electronic and thermal Free Energies -861.250236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 -1.5611 -0.7213 1.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9150 -117.7163 -125.2020 -1.3637 2.6463 2.7043

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