GENERAL INFO

Title: 000258781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N
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: -485.809387375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1592 1.1720 0.0359 1.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1419 -77.8075 -75.6764 -1.5682 0.9982 -1.0306

JOB |

Energies

Energy Value Units
SCF Done: -485.809376985 Eh
Zero-point correction 0.298962 Eh
Thermal correction to Energy 0.312927 Eh
Thermal correction to Enthalpy 0.313871 Eh
Thermal correction to Gibbs Free Energy 0.256794 Eh
Sum of electronic and zero-point Energies -485.510415 Eh
Sum of electronic and thermal Energies -485.496450 Eh
Sum of electronic and thermal Enthalpies -485.495506 Eh
Sum of electronic and thermal Free Energies -485.552583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0979 1.1588 -0.2172 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2920 -77.7967 -75.3202 -1.6281 1.3142 -0.5834

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