GENERAL INFO

Title: 000243261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31N
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: -682.072057788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2217 0.3227 0.6848 4.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1811 -107.7846 -107.7685 3.6305 0.4649 -0.7779

JOB |

Energies

Energy Value Units
SCF Done: -682.072026449 Eh
Zero-point correction 0.434704 Eh
Thermal correction to Energy 0.457438 Eh
Thermal correction to Enthalpy 0.458382 Eh
Thermal correction to Gibbs Free Energy 0.379383 Eh
Sum of electronic and zero-point Energies -681.637322 Eh
Sum of electronic and thermal Energies -681.614588 Eh
Sum of electronic and thermal Enthalpies -681.613644 Eh
Sum of electronic and thermal Free Energies -681.692644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2144 0.4869 0.6304 4.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1015 -108.1358 -107.7271 4.9076 0.0654 -0.7425

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