GENERAL INFO

Title: 000045657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -696.379100397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2477 -4.4847 1.1890 5.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
84.6483 -83.6871 -82.3954 -1.7842 -2.1342 0.4334

JOB |

Energies

Energy Value Units
SCF Done: -696.379056876 Eh
Zero-point correction 0.409373 Eh
Thermal correction to Energy 0.429146 Eh
Thermal correction to Enthalpy 0.430090 Eh
Thermal correction to Gibbs Free Energy 0.358471 Eh
Sum of electronic and zero-point Energies -695.969684 Eh
Sum of electronic and thermal Energies -695.949911 Eh
Sum of electronic and thermal Enthalpies -695.948967 Eh
Sum of electronic and thermal Free Energies -696.020586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6737 3.6446 0.0592 4.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
84.4603 -84.6715 -82.3157 1.1242 -0.7202 -0.2273

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