GENERAL INFO

Title: 000030315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20887
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: -370.466005942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 0.8611 -0.5786 1.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7144 -61.5563 -57.6941 -0.1595 0.6304 0.3663

JOB |

Energies

Energy Value Units
SCF Done: -370.466000746 Eh
Zero-point correction 0.257491 Eh
Thermal correction to Energy 0.270087 Eh
Thermal correction to Enthalpy 0.271031 Eh
Thermal correction to Gibbs Free Energy 0.218181 Eh
Sum of electronic and zero-point Energies -370.208510 Eh
Sum of electronic and thermal Energies -370.195914 Eh
Sum of electronic and thermal Enthalpies -370.194969 Eh
Sum of electronic and thermal Free Energies -370.247820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2581 -0.8809 -0.5468 1.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7274 -61.5813 -57.6584 -0.1878 -0.6120 -0.2295

Report data Creative Commons License
This HTML file Creative Commons License