GENERAL INFO

Title: 000140407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -330.006741600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0405 0.0019 0.8169 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0830 -50.5761 -52.8840 0.0034 1.1637 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -330.006737761 Eh
Zero-point correction 0.209373 Eh
Thermal correction to Energy 0.217684 Eh
Thermal correction to Enthalpy 0.218628 Eh
Thermal correction to Gibbs Free Energy 0.176787 Eh
Sum of electronic and zero-point Energies -329.797365 Eh
Sum of electronic and thermal Energies -329.789054 Eh
Sum of electronic and thermal Enthalpies -329.788110 Eh
Sum of electronic and thermal Free Energies -329.829951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0490 0.0010 0.8164 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0629 -50.5760 -52.9511 0.0008 1.0997 -0.0053

Report data Creative Commons License
This HTML file Creative Commons License