GENERAL INFO

Title: 000020513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14799
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: -370.454986866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0635 -0.0506 -0.8120 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7935 -58.4601 -60.8917 0.0415 0.5728 -0.4637

JOB |

Energies

Energy Value Units
SCF Done: -370.454980450 Eh
Zero-point correction 0.257176 Eh
Thermal correction to Energy 0.269704 Eh
Thermal correction to Enthalpy 0.270648 Eh
Thermal correction to Gibbs Free Energy 0.218058 Eh
Sum of electronic and zero-point Energies -370.197804 Eh
Sum of electronic and thermal Energies -370.185277 Eh
Sum of electronic and thermal Enthalpies -370.184332 Eh
Sum of electronic and thermal Free Energies -370.236923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0792 0.0133 0.8121 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7713 -58.4207 -61.0185 -0.0007 -0.5410 -0.3266

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