GENERAL INFO

Title: 000287985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N
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: -329.989925337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 -0.0329 -0.9554 1.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1948 -51.0756 -52.9408 0.0833 1.2898 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -329.989917857 Eh
Zero-point correction 0.207269 Eh
Thermal correction to Energy 0.216926 Eh
Thermal correction to Enthalpy 0.217870 Eh
Thermal correction to Gibbs Free Energy 0.173226 Eh
Sum of electronic and zero-point Energies -329.782649 Eh
Sum of electronic and thermal Energies -329.772992 Eh
Sum of electronic and thermal Enthalpies -329.772048 Eh
Sum of electronic and thermal Free Energies -329.816691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5841 -0.0005 0.9521 1.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1832 -51.0773 -53.0449 0.0003 1.3244 0.0002

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