GENERAL INFO

Title: 000046828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -642.013430151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7924 -0.9720 0.4640 3.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4186 -88.1969 -90.1358 1.1644 0.4511 0.4126

JOB |

Energies

Energy Value Units
SCF Done: -642.013368370 Eh
Zero-point correction 0.410303 Eh
Thermal correction to Energy 0.425654 Eh
Thermal correction to Enthalpy 0.426599 Eh
Thermal correction to Gibbs Free Energy 0.367696 Eh
Sum of electronic and zero-point Energies -641.603065 Eh
Sum of electronic and thermal Energies -641.587714 Eh
Sum of electronic and thermal Enthalpies -641.586770 Eh
Sum of electronic and thermal Free Energies -641.645672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8752 -0.7216 0.8549 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2559 -88.1915 -90.1561 0.6305 -0.2335 -0.3262

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