GENERAL INFO

Title: 000244189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149444
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: -485.833687523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6930 -1.0309 -0.9585 2.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2641 -76.9241 -77.1659 -3.8962 -1.9324 -1.0167

JOB |

Energies

Energy Value Units
SCF Done: -485.833567211 Eh
Zero-point correction 0.295783 Eh
Thermal correction to Energy 0.309661 Eh
Thermal correction to Enthalpy 0.310605 Eh
Thermal correction to Gibbs Free Energy 0.256542 Eh
Sum of electronic and zero-point Energies -485.537784 Eh
Sum of electronic and thermal Energies -485.523906 Eh
Sum of electronic and thermal Enthalpies -485.522962 Eh
Sum of electronic and thermal Free Energies -485.577025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 -0.9730 -1.0928 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1217 -76.9347 -77.5412 -3.7639 -2.2817 -1.1987

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