GENERAL INFO

Title: 000077927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53517
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: -656.477026641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6593 0.9472 1.9912 2.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1125 -92.1369 -102.4396 5.7621 -5.2622 -1.3894

JOB |

Energies

Energy Value Units
SCF Done: -656.477027315 Eh
Zero-point correction 0.353419 Eh
Thermal correction to Energy 0.372930 Eh
Thermal correction to Enthalpy 0.373874 Eh
Thermal correction to Gibbs Free Energy 0.306010 Eh
Sum of electronic and zero-point Energies -656.123609 Eh
Sum of electronic and thermal Energies -656.104097 Eh
Sum of electronic and thermal Enthalpies -656.103153 Eh
Sum of electronic and thermal Free Energies -656.171017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 0.9373 1.9946 2.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0729 -92.1971 -102.5204 5.7847 -5.2679 -1.3736

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