GENERAL INFO

Title: 000040425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 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: -720.156838647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 0.3561 0.7644 0.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6008 -114.9667 -114.0932 1.2220 2.5754 -1.7462

JOB |

Energies

Energy Value Units
SCF Done: -720.156760663 Eh
Zero-point correction 0.447926 Eh
Thermal correction to Energy 0.465659 Eh
Thermal correction to Enthalpy 0.466603 Eh
Thermal correction to Gibbs Free Energy 0.402965 Eh
Sum of electronic and zero-point Energies -719.708835 Eh
Sum of electronic and thermal Energies -719.691102 Eh
Sum of electronic and thermal Enthalpies -719.690157 Eh
Sum of electronic and thermal Free Energies -719.753796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 -0.3218 -0.7795 0.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5528 -114.8446 -114.2759 -1.0279 -2.4973 -1.8262

Report data Creative Commons License
This HTML file Creative Commons License