GENERAL INFO

Title: 000284610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179811
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: -682.055620557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3741 -0.0651 0.9136 0.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9999 -107.5013 -111.5029 0.0028 -0.9763 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -682.055520599 Eh
Zero-point correction 0.443769 Eh
Thermal correction to Energy 0.461817 Eh
Thermal correction to Enthalpy 0.462761 Eh
Thermal correction to Gibbs Free Energy 0.397696 Eh
Sum of electronic and zero-point Energies -681.611752 Eh
Sum of electronic and thermal Energies -681.593704 Eh
Sum of electronic and thermal Enthalpies -681.592760 Eh
Sum of electronic and thermal Free Energies -681.657824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 -0.0927 0.9239 0.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0569 -107.5014 -111.3831 0.0251 -1.2389 0.0480

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