GENERAL INFO

Title: 000012637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10745
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: -330.017644855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 -0.0420 0.7724 0.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4762 -50.1832 -53.1434 -0.2066 0.5241 -0.2435

JOB |

Energies

Energy Value Units
SCF Done: -330.017643424 Eh
Zero-point correction 0.209971 Eh
Thermal correction to Energy 0.218585 Eh
Thermal correction to Enthalpy 0.219529 Eh
Thermal correction to Gibbs Free Energy 0.177566 Eh
Sum of electronic and zero-point Energies -329.807672 Eh
Sum of electronic and thermal Energies -329.799059 Eh
Sum of electronic and thermal Enthalpies -329.798114 Eh
Sum of electronic and thermal Free Energies -329.840077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 -0.0506 0.7719 0.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4737 -50.1765 -53.1761 -0.2101 0.4903 -0.2119

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