GENERAL INFO

Title: 000105312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 15
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: -1404.99411547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7136 -0.1587 2.8642 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0308 -134.4907 -158.9635 6.5448 -4.4593 -5.6608

JOB |

Energies

Energy Value Units
SCF Done: -1404.99408983 Eh
Zero-point correction 0.420446 Eh
Thermal correction to Energy 0.449513 Eh
Thermal correction to Enthalpy 0.450457 Eh
Thermal correction to Gibbs Free Energy 0.355082 Eh
Sum of electronic and zero-point Energies -1404.573644 Eh
Sum of electronic and thermal Energies -1404.544577 Eh
Sum of electronic and thermal Enthalpies -1404.543633 Eh
Sum of electronic and thermal Free Energies -1404.639008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4370 -0.1455 2.9195 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3257 -134.5080 -159.6793 7.0224 -3.5237 -5.0853

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