GENERAL INFO

Title: 000007719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.468712786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 1.2948 0.5500 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8558 -65.8430 -57.7001 2.4959 0.7678 -1.5020

JOB |

Energies

Energy Value Units
SCF Done: -370.468741604 Eh
Zero-point correction 0.258011 Eh
Thermal correction to Energy 0.270659 Eh
Thermal correction to Enthalpy 0.271603 Eh
Thermal correction to Gibbs Free Energy 0.218607 Eh
Sum of electronic and zero-point Energies -370.210730 Eh
Sum of electronic and thermal Energies -370.198083 Eh
Sum of electronic and thermal Enthalpies -370.197138 Eh
Sum of electronic and thermal Free Energies -370.250134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -1.2421 -0.6641 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8291 -65.5212 -58.0651 -2.3920 -1.0019 -2.2349

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