GENERAL INFO

Title: 000034204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21396
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: -331.221165699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 -0.1981 0.3709 1.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6108 -51.6614 -52.5398 -1.5578 -2.6654 -0.8106

JOB |

Energies

Energy Value Units
SCF Done: -331.221174158 Eh
Zero-point correction 0.229703 Eh
Thermal correction to Energy 0.240810 Eh
Thermal correction to Enthalpy 0.241754 Eh
Thermal correction to Gibbs Free Energy 0.193501 Eh
Sum of electronic and zero-point Energies -330.991471 Eh
Sum of electronic and thermal Energies -330.980364 Eh
Sum of electronic and thermal Enthalpies -330.979420 Eh
Sum of electronic and thermal Free Energies -331.027674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3383 -0.2288 0.3646 1.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6747 -51.5628 -52.6266 -1.3481 -2.7858 -0.7373

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