GENERAL INFO

Title: 000214510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19N
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: -370.467044051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6859 -0.5024 0.4296 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3651 -59.3024 -61.0151 0.5004 -0.3877 1.2618

JOB |

Energies

Energy Value Units
SCF Done: -370.467049578 Eh
Zero-point correction 0.256802 Eh
Thermal correction to Energy 0.269330 Eh
Thermal correction to Enthalpy 0.270274 Eh
Thermal correction to Gibbs Free Energy 0.218868 Eh
Sum of electronic and zero-point Energies -370.210248 Eh
Sum of electronic and thermal Energies -370.197720 Eh
Sum of electronic and thermal Enthalpies -370.196776 Eh
Sum of electronic and thermal Free Energies -370.248181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6455 0.5457 -0.4385 0.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3011 -59.3898 -61.0030 -0.4089 0.2486 1.3321

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