GENERAL INFO

Title: 000153522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -656.325278675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.9041 -0.0044 0.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4975 -98.6663 -97.0098 -0.0165 1.1680 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -656.325273620 Eh
Zero-point correction 0.347182 Eh
Thermal correction to Energy 0.367025 Eh
Thermal correction to Enthalpy 0.367970 Eh
Thermal correction to Gibbs Free Energy 0.295915 Eh
Sum of electronic and zero-point Energies -655.978092 Eh
Sum of electronic and thermal Energies -655.958248 Eh
Sum of electronic and thermal Enthalpies -655.957304 Eh
Sum of electronic and thermal Free Energies -656.029358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9040 0.0004 0.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4530 -98.7123 -97.0543 0.0015 1.2504 0.0010

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