GENERAL INFO

Title: 000207361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123615
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: -370.468528355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0537 -0.6042 0.0678 1.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3768 -61.0611 -59.5816 1.6312 -1.8232 1.5289

JOB |

Energies

Energy Value Units
SCF Done: -370.468520077 Eh
Zero-point correction 0.256634 Eh
Thermal correction to Energy 0.268869 Eh
Thermal correction to Enthalpy 0.269813 Eh
Thermal correction to Gibbs Free Energy 0.220758 Eh
Sum of electronic and zero-point Energies -370.211886 Eh
Sum of electronic and thermal Energies -370.199651 Eh
Sum of electronic and thermal Enthalpies -370.198707 Eh
Sum of electronic and thermal Free Energies -370.247762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0576 -0.5993 -0.0492 1.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4661 -61.1112 -59.5025 -1.7113 -1.8104 -1.4829

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