GENERAL INFO

Title: 000008143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5513
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: -370.469588897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 0.7051 -1.0386 1.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9070 -60.7086 -58.8579 3.3520 -5.5624 2.0290

JOB |

Energies

Energy Value Units
SCF Done: -370.469568041 Eh
Zero-point correction 0.258331 Eh
Thermal correction to Energy 0.271042 Eh
Thermal correction to Enthalpy 0.271986 Eh
Thermal correction to Gibbs Free Energy 0.218713 Eh
Sum of electronic and zero-point Energies -370.211237 Eh
Sum of electronic and thermal Energies -370.198526 Eh
Sum of electronic and thermal Enthalpies -370.197582 Eh
Sum of electronic and thermal Free Energies -370.250855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2992 0.6520 1.0696 1.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7890 -60.5233 -59.2026 -3.0444 -5.6903 -2.1674

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