GENERAL INFO

Title: 000016028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -684.858808635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -0.0172 0.0161 0.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5143 -94.8544 -94.8654 0.0669 0.1605 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -684.858834397 Eh
Zero-point correction 0.495828 Eh
Thermal correction to Energy 0.519559 Eh
Thermal correction to Enthalpy 0.520503 Eh
Thermal correction to Gibbs Free Energy 0.440199 Eh
Sum of electronic and zero-point Energies -684.363007 Eh
Sum of electronic and thermal Energies -684.339275 Eh
Sum of electronic and thermal Enthalpies -684.338331 Eh
Sum of electronic and thermal Free Energies -684.418636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 -0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5092 -94.8549 -94.8679 -0.0140 0.0020 -0.0014

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