GENERAL INFO

Title: 000118259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90321
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: -330.026308813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.1401 0.9208 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0317 -56.9486 -49.9659 -0.0002 -0.0001 -2.4668

JOB |

Energies

Energy Value Units
SCF Done: -330.026311991 Eh
Zero-point correction 0.210287 Eh
Thermal correction to Energy 0.219098 Eh
Thermal correction to Enthalpy 0.220043 Eh
Thermal correction to Gibbs Free Energy 0.177677 Eh
Sum of electronic and zero-point Energies -329.816025 Eh
Sum of electronic and thermal Energies -329.807214 Eh
Sum of electronic and thermal Enthalpies -329.806269 Eh
Sum of electronic and thermal Free Energies -329.848635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1226 -0.9421 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0316 -56.9457 -50.0472 0.0000 0.0000 -2.6266

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