GENERAL INFO

Title: 000007514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4342
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: -330.022850251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.3317 -0.9785 1.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0756 -50.0174 -53.2439 0.7805 2.2201 0.4896

JOB |

Energies

Energy Value Units
SCF Done: -330.022824931 Eh
Zero-point correction 0.210832 Eh
Thermal correction to Energy 0.219502 Eh
Thermal correction to Enthalpy 0.220446 Eh
Thermal correction to Gibbs Free Energy 0.177917 Eh
Sum of electronic and zero-point Energies -329.811993 Eh
Sum of electronic and thermal Energies -329.803323 Eh
Sum of electronic and thermal Enthalpies -329.802379 Eh
Sum of electronic and thermal Free Energies -329.844908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 -0.3510 0.9715 1.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9890 -49.9842 -53.3829 -0.8218 2.1087 -0.4239

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