GENERAL INFO

Title: 000064620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39913
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: -640.458554669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2282 0.6076 -0.4279 0.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8996 -101.5322 -97.3345 0.7895 -0.7925 1.6138

JOB |

Energies

Energy Value Units
SCF Done: -640.458901696 Eh
Zero-point correction 0.373206 Eh
Thermal correction to Energy 0.386315 Eh
Thermal correction to Enthalpy 0.387259 Eh
Thermal correction to Gibbs Free Energy 0.333645 Eh
Sum of electronic and zero-point Energies -640.085696 Eh
Sum of electronic and thermal Energies -640.072587 Eh
Sum of electronic and thermal Enthalpies -640.071643 Eh
Sum of electronic and thermal Free Energies -640.125257 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2221 0.7065 -0.2363 0.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8568 -102.1512 -96.7944 0.9486 -0.5461 0.1958

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