GENERAL INFO

Title: 000022538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.217948170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3565 -0.2161 -0.3113 1.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4960 -52.0069 -52.8875 3.1062 -0.3501 1.5690

JOB |

Energies

Energy Value Units
SCF Done: -331.217960241 Eh
Zero-point correction 0.230210 Eh
Thermal correction to Energy 0.241435 Eh
Thermal correction to Enthalpy 0.242379 Eh
Thermal correction to Gibbs Free Energy 0.193148 Eh
Sum of electronic and zero-point Energies -330.987751 Eh
Sum of electronic and thermal Energies -330.976525 Eh
Sum of electronic and thermal Enthalpies -330.975581 Eh
Sum of electronic and thermal Free Energies -331.024813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3533 -0.1841 -0.3437 1.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4663 -52.2770 -52.6754 3.0827 -0.1026 1.6539

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