GENERAL INFO

Title: 000016224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -448.955306283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 0.1328 0.8315 0.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0537 -71.7941 -74.1934 0.0079 2.9760 -1.0911

JOB |

Energies

Energy Value Units
SCF Done: -448.955318668 Eh
Zero-point correction 0.313064 Eh
Thermal correction to Energy 0.328335 Eh
Thermal correction to Enthalpy 0.329279 Eh
Thermal correction to Gibbs Free Energy 0.269535 Eh
Sum of electronic and zero-point Energies -448.642255 Eh
Sum of electronic and thermal Energies -448.626984 Eh
Sum of electronic and thermal Enthalpies -448.626039 Eh
Sum of electronic and thermal Free Energies -448.685784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -0.1672 0.8246 0.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9936 -71.8824 -74.1998 0.1201 -2.9643 1.1667

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