GENERAL INFO

Title: 000085447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54260
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: -370.468144722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 0.4217 0.8034 0.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8195 -60.5560 -59.6577 -0.0519 0.3271 -1.8665

JOB |

Energies

Energy Value Units
SCF Done: -370.468155115 Eh
Zero-point correction 0.256760 Eh
Thermal correction to Energy 0.269326 Eh
Thermal correction to Enthalpy 0.270271 Eh
Thermal correction to Gibbs Free Energy 0.218440 Eh
Sum of electronic and zero-point Energies -370.211395 Eh
Sum of electronic and thermal Energies -370.198829 Eh
Sum of electronic and thermal Enthalpies -370.197884 Eh
Sum of electronic and thermal Free Energies -370.249715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 -0.3656 -0.8300 0.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8191 -60.3228 -59.9382 0.1166 -0.2838 -1.9513

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