GENERAL INFO

Title: 000142348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.264535826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 -0.2442 -0.7626 0.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1227 -57.2350 -59.1241 0.1079 0.1828 -1.0187

JOB |

Energies

Energy Value Units
SCF Done: -369.264513475 Eh
Zero-point correction 0.236952 Eh
Thermal correction to Energy 0.247660 Eh
Thermal correction to Enthalpy 0.248604 Eh
Thermal correction to Gibbs Free Energy 0.199791 Eh
Sum of electronic and zero-point Energies -369.027562 Eh
Sum of electronic and thermal Energies -369.016853 Eh
Sum of electronic and thermal Enthalpies -369.015909 Eh
Sum of electronic and thermal Free Energies -369.064722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 0.2665 -0.7500 0.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0745 -57.2782 -59.0946 0.1149 -0.1943 1.0587

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