GENERAL INFO

Title: 000071877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -640.444462750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2380 0.8331 1.0238 1.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6791 -101.2954 -96.2040 -3.9341 -6.3051 -1.6038

JOB |

Energies

Energy Value Units
SCF Done: -640.444453086 Eh
Zero-point correction 0.364629 Eh
Thermal correction to Energy 0.383474 Eh
Thermal correction to Enthalpy 0.384419 Eh
Thermal correction to Gibbs Free Energy 0.314703 Eh
Sum of electronic and zero-point Energies -640.079824 Eh
Sum of electronic and thermal Energies -640.060979 Eh
Sum of electronic and thermal Enthalpies -640.060034 Eh
Sum of electronic and thermal Free Energies -640.129750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 1.0512 -0.8000 1.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6138 -101.8452 -95.8539 5.3825 -5.2287 0.3398

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