GENERAL INFO

Title: 000017386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -645.225864597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 0.6651 1.0240 1.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1199 -107.2318 -103.6165 7.3249 10.1423 -1.9741

JOB |

Energies

Energy Value Units
SCF Done: -645.225855363 Eh
Zero-point correction 0.453775 Eh
Thermal correction to Energy 0.476152 Eh
Thermal correction to Enthalpy 0.477096 Eh
Thermal correction to Gibbs Free Energy 0.399059 Eh
Sum of electronic and zero-point Energies -644.772080 Eh
Sum of electronic and thermal Energies -644.749704 Eh
Sum of electronic and thermal Enthalpies -644.748759 Eh
Sum of electronic and thermal Free Energies -644.826796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2953 0.6243 1.0490 1.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0970 -107.0846 -103.8272 6.9157 10.4155 -2.1360

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