GENERAL INFO

Title: 000008916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8414
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: -448.971389007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2913 0.6959 -1.0422 1.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7897 -73.9694 -71.7120 4.1215 -6.9336 2.0614

JOB |

Energies

Energy Value Units
SCF Done: -448.971371095 Eh
Zero-point correction 0.314182 Eh
Thermal correction to Energy 0.329650 Eh
Thermal correction to Enthalpy 0.330594 Eh
Thermal correction to Gibbs Free Energy 0.270195 Eh
Sum of electronic and zero-point Energies -448.657189 Eh
Sum of electronic and thermal Energies -448.641721 Eh
Sum of electronic and thermal Enthalpies -448.640777 Eh
Sum of electronic and thermal Free Energies -448.701176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 0.6607 1.0629 1.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6971 -73.8621 -71.9471 -3.8704 -7.0411 -2.1844

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