GENERAL INFO

Title: 000019231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 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: -661.928360819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 0.0149 -0.1112 0.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
121.9049 -82.5351 -87.5626 -10.4736 2.2147 -0.4252

JOB |

Energies

Energy Value Units
SCF Done: -661.928302815 Eh
Zero-point correction 0.470291 Eh
Thermal correction to Energy 0.491366 Eh
Thermal correction to Enthalpy 0.492310 Eh
Thermal correction to Gibbs Free Energy 0.419989 Eh
Sum of electronic and zero-point Energies -661.458012 Eh
Sum of electronic and thermal Energies -661.436937 Eh
Sum of electronic and thermal Enthalpies -661.435993 Eh
Sum of electronic and thermal Free Energies -661.508314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 0.0357 0.1007 0.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
122.0000 -82.5910 -87.6044 9.6917 -0.8849 -0.0437

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