GENERAL INFO

Title: 000010836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.184605342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6706 -0.2111 -1.0614 1.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4594 -64.0611 -70.0791 2.0887 2.2023 2.1584

JOB |

Energies

Energy Value Units
SCF Done: -444.184612940 Eh
Zero-point correction 0.225856 Eh
Thermal correction to Energy 0.237346 Eh
Thermal correction to Enthalpy 0.238290 Eh
Thermal correction to Gibbs Free Energy 0.187781 Eh
Sum of electronic and zero-point Energies -443.958757 Eh
Sum of electronic and thermal Energies -443.947267 Eh
Sum of electronic and thermal Enthalpies -443.946323 Eh
Sum of electronic and thermal Free Energies -443.996832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6885 -0.2500 1.0411 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4536 -63.9993 -70.3717 -2.0876 1.9189 -1.6344

Report data Creative Commons License
This HTML file Creative Commons License