GENERAL INFO

Title: 000138100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70468
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: -330.023268649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 0.0001 -0.9094 0.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7714 -50.3835 -53.8828 0.0002 -2.1554 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -330.023302539 Eh
Zero-point correction 0.210108 Eh
Thermal correction to Energy 0.218745 Eh
Thermal correction to Enthalpy 0.219689 Eh
Thermal correction to Gibbs Free Energy 0.177990 Eh
Sum of electronic and zero-point Energies -329.813195 Eh
Sum of electronic and thermal Energies -329.804558 Eh
Sum of electronic and thermal Enthalpies -329.803614 Eh
Sum of electronic and thermal Free Energies -329.845312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 0.0000 0.9022 0.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6463 -50.3834 -54.0460 0.0000 -2.0641 0.0000

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