GENERAL INFO

Title: 000079748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51097
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: -329.980688255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3372 -0.0171 0.7817 0.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5977 -52.1011 -51.6105 -0.9371 0.6143 -0.1961

JOB |

Energies

Energy Value Units
SCF Done: -329.980694343 Eh
Zero-point correction 0.205937 Eh
Thermal correction to Energy 0.216565 Eh
Thermal correction to Enthalpy 0.217509 Eh
Thermal correction to Gibbs Free Energy 0.169579 Eh
Sum of electronic and zero-point Energies -329.774758 Eh
Sum of electronic and thermal Energies -329.764130 Eh
Sum of electronic and thermal Enthalpies -329.763185 Eh
Sum of electronic and thermal Free Energies -329.811116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3415 -0.0298 0.7795 0.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5986 -52.1346 -51.6945 -0.9190 0.5158 -0.1998

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