GENERAL INFO

Title: 000020972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: -661.238578726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0025 -1.7609 1.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8914 -105.7868 -103.2548 -4.5932 -0.0082 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -661.238578869 Eh
Zero-point correction 0.442074 Eh
Thermal correction to Energy 0.464306 Eh
Thermal correction to Enthalpy 0.465250 Eh
Thermal correction to Gibbs Free Energy 0.387251 Eh
Sum of electronic and zero-point Energies -660.796505 Eh
Sum of electronic and thermal Energies -660.774273 Eh
Sum of electronic and thermal Enthalpies -660.773328 Eh
Sum of electronic and thermal Free Energies -660.851328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 -1.7609 1.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8813 -105.7970 -103.3221 -4.5900 0.0006 0.0003

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