GENERAL INFO

Title: 000256482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H33N
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: -645.203076017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 0.6604 0.3157 0.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6925 -107.1403 -106.8219 2.0395 1.4445 -1.8469

JOB |

Energies

Energy Value Units
SCF Done: -645.203054908 Eh
Zero-point correction 0.452134 Eh
Thermal correction to Energy 0.474225 Eh
Thermal correction to Enthalpy 0.475169 Eh
Thermal correction to Gibbs Free Energy 0.400170 Eh
Sum of electronic and zero-point Energies -644.750921 Eh
Sum of electronic and thermal Energies -644.728830 Eh
Sum of electronic and thermal Enthalpies -644.727886 Eh
Sum of electronic and thermal Free Energies -644.802885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1558 -0.6674 -0.2998 0.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6858 -107.2494 -106.7476 -2.0661 -1.3892 -1.8586

Report data Creative Commons License
This HTML file Creative Commons License