GENERAL INFO

Title: 000170420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102422
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: -370.467340764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4109 -0.0984 -1.0584 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0811 -59.2319 -61.6127 -0.7309 2.9258 -2.8643

JOB |

Energies

Energy Value Units
SCF Done: -370.467356017 Eh
Zero-point correction 0.258305 Eh
Thermal correction to Energy 0.270902 Eh
Thermal correction to Enthalpy 0.271846 Eh
Thermal correction to Gibbs Free Energy 0.219024 Eh
Sum of electronic and zero-point Energies -370.209051 Eh
Sum of electronic and thermal Energies -370.196454 Eh
Sum of electronic and thermal Enthalpies -370.195510 Eh
Sum of electronic and thermal Free Energies -370.248332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4188 0.0622 -1.0579 1.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1148 -59.0603 -61.8242 -0.8880 -2.7686 2.9403

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