GENERAL INFO

Title: 000261585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N
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: -330.013593784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 -0.8264 0.6162 1.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9928 -53.8304 -48.9806 1.2090 -1.4157 0.6093

JOB |

Energies

Energy Value Units
SCF Done: -330.013593568 Eh
Zero-point correction 0.209930 Eh
Thermal correction to Energy 0.218406 Eh
Thermal correction to Enthalpy 0.219350 Eh
Thermal correction to Gibbs Free Energy 0.176513 Eh
Sum of electronic and zero-point Energies -329.803663 Eh
Sum of electronic and thermal Energies -329.795187 Eh
Sum of electronic and thermal Enthalpies -329.794243 Eh
Sum of electronic and thermal Free Energies -329.837080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2817 0.8209 -0.6204 1.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0072 -53.8693 -48.9843 -1.1158 1.3789 0.6538

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