GENERAL INFO

Title: 000092309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60104
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: -679.713871091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5444 -0.8940 0.0765 1.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0978 -109.1512 -100.2346 12.1526 -1.4828 1.7885

JOB |

Energies

Energy Value Units
SCF Done: -679.713782185 Eh
Zero-point correction 0.392822 Eh
Thermal correction to Energy 0.412359 Eh
Thermal correction to Enthalpy 0.413303 Eh
Thermal correction to Gibbs Free Energy 0.342040 Eh
Sum of electronic and zero-point Energies -679.320960 Eh
Sum of electronic and thermal Energies -679.301423 Eh
Sum of electronic and thermal Enthalpies -679.300479 Eh
Sum of electronic and thermal Free Energies -679.371743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 -0.8742 -0.2067 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2037 -108.4362 -100.9580 -12.0557 -3.3089 -3.0234

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