GENERAL INFO

Title: 000094205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61916
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: -330.025964344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1370 0.1788 0.8922 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7296 -49.8065 -52.9651 -0.3508 0.3694 1.6583

JOB |

Energies

Energy Value Units
SCF Done: -330.025942239 Eh
Zero-point correction 0.210876 Eh
Thermal correction to Energy 0.219491 Eh
Thermal correction to Enthalpy 0.220435 Eh
Thermal correction to Gibbs Free Energy 0.178024 Eh
Sum of electronic and zero-point Energies -329.815067 Eh
Sum of electronic and thermal Energies -329.806451 Eh
Sum of electronic and thermal Enthalpies -329.805507 Eh
Sum of electronic and thermal Free Energies -329.847918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1413 -0.2055 0.8857 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7467 -49.7017 -53.0898 -0.3400 -0.4328 -1.5724

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