GENERAL INFO

Title: 000025864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -447.736057276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7286 0.2061 0.8708 1.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1236 -70.6239 -71.4104 0.2816 2.3253 -0.1640

JOB |

Energies

Energy Value Units
SCF Done: -447.736045229 Eh
Zero-point correction 0.291015 Eh
Thermal correction to Energy 0.305183 Eh
Thermal correction to Enthalpy 0.306127 Eh
Thermal correction to Gibbs Free Energy 0.248852 Eh
Sum of electronic and zero-point Energies -447.445030 Eh
Sum of electronic and thermal Energies -447.430862 Eh
Sum of electronic and thermal Enthalpies -447.429918 Eh
Sum of electronic and thermal Free Energies -447.487193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7311 -0.2404 0.8596 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2382 -70.6249 -71.4061 0.3727 -2.3797 0.1612

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