GENERAL INFO

Title: 000211178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2
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: -656.460693979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4817 1.7624 0.3917 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5737 -98.3419 -100.1113 1.4992 2.6576 3.6379

JOB |

Energies

Energy Value Units
SCF Done: -656.460628160 Eh
Zero-point correction 0.352750 Eh
Thermal correction to Energy 0.371492 Eh
Thermal correction to Enthalpy 0.372436 Eh
Thermal correction to Gibbs Free Energy 0.303302 Eh
Sum of electronic and zero-point Energies -656.107878 Eh
Sum of electronic and thermal Energies -656.089136 Eh
Sum of electronic and thermal Enthalpies -656.088192 Eh
Sum of electronic and thermal Free Energies -656.157326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4284 1.7987 0.2702 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3698 -97.5670 -100.7414 1.4733 2.4827 3.3224

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