GENERAL INFO

Title: 000047384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -679.549891669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 -0.3500 -0.3386 0.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7090 -104.7150 -103.8142 -1.9257 -1.9580 3.9774

JOB |

Energies

Energy Value Units
SCF Done: -679.549836999 Eh
Zero-point correction 0.385731 Eh
Thermal correction to Energy 0.407559 Eh
Thermal correction to Enthalpy 0.408503 Eh
Thermal correction to Gibbs Free Energy 0.333341 Eh
Sum of electronic and zero-point Energies -679.164106 Eh
Sum of electronic and thermal Energies -679.142278 Eh
Sum of electronic and thermal Enthalpies -679.141334 Eh
Sum of electronic and thermal Free Energies -679.216496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6037 0.0450 -0.4789 0.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8761 -108.2635 -100.2756 -0.1037 2.8440 -0.1017

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