GENERAL INFO

Title: 000118440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108582
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: -370.461293061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 -0.1025 -0.1631 0.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5281 -58.2982 -59.6364 0.8381 -1.8585 0.2157

JOB |

Energies

Energy Value Units
SCF Done: -370.461365914 Eh
Zero-point correction 0.257670 Eh
Thermal correction to Energy 0.269866 Eh
Thermal correction to Enthalpy 0.270811 Eh
Thermal correction to Gibbs Free Energy 0.220923 Eh
Sum of electronic and zero-point Energies -370.203696 Eh
Sum of electronic and thermal Energies -370.191500 Eh
Sum of electronic and thermal Enthalpies -370.190555 Eh
Sum of electronic and thermal Free Energies -370.240443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 0.3169 0.1660 0.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2840 -59.5694 -59.6379 -1.8017 -1.5895 -1.0147

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