GENERAL INFO

Title: 000110742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88875
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: -370.462182379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4093 -1.0024 0.2229 1.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1710 -61.0664 -59.5439 -1.7742 0.3576 2.3785

JOB |

Energies

Energy Value Units
SCF Done: -370.462202180 Eh
Zero-point correction 0.257187 Eh
Thermal correction to Energy 0.269726 Eh
Thermal correction to Enthalpy 0.270670 Eh
Thermal correction to Gibbs Free Energy 0.218659 Eh
Sum of electronic and zero-point Energies -370.205015 Eh
Sum of electronic and thermal Energies -370.192476 Eh
Sum of electronic and thermal Enthalpies -370.191532 Eh
Sum of electronic and thermal Free Energies -370.243543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3888 0.9754 -0.3456 1.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0827 -60.5445 -60.1411 1.6228 -0.5012 2.5481

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