GENERAL INFO

Title: 000070940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46658
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: -330.005295498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 0.0945 -0.7318 0.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2724 -49.9792 -53.2058 -0.0460 -1.0563 0.5425

JOB |

Energies

Energy Value Units
SCF Done: -330.005282575 Eh
Zero-point correction 0.210688 Eh
Thermal correction to Energy 0.219205 Eh
Thermal correction to Enthalpy 0.220149 Eh
Thermal correction to Gibbs Free Energy 0.178138 Eh
Sum of electronic and zero-point Energies -329.794595 Eh
Sum of electronic and thermal Energies -329.786078 Eh
Sum of electronic and thermal Enthalpies -329.785134 Eh
Sum of electronic and thermal Free Energies -329.827144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 0.0958 0.7318 0.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2472 -49.9797 -53.2644 0.0500 -0.9996 -0.5597

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