GENERAL INFO

Title: 000007014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.712469933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 -0.5362 0.5643 0.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4707 -103.8224 -103.9771 -0.4024 0.6502 1.1356

JOB |

Energies

Energy Value Units
SCF Done: -695.712647184 Eh
Zero-point correction 0.389802 Eh
Thermal correction to Energy 0.404298 Eh
Thermal correction to Enthalpy 0.405242 Eh
Thermal correction to Gibbs Free Energy 0.349551 Eh
Sum of electronic and zero-point Energies -695.322845 Eh
Sum of electronic and thermal Energies -695.308350 Eh
Sum of electronic and thermal Enthalpies -695.307405 Eh
Sum of electronic and thermal Free Energies -695.363096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3522 0.4753 0.6172 0.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4751 -103.5675 -104.2137 -0.3295 -0.6871 -1.0877

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