GENERAL INFO

Title: 000252187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2
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: -657.685374425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8194 1.6775 -0.7394 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8287 -95.9559 -100.9982 -0.1398 -1.5138 -2.5784

JOB |

Energies

Energy Value Units
SCF Done: -657.685303275 Eh
Zero-point correction 0.380237 Eh
Thermal correction to Energy 0.397040 Eh
Thermal correction to Enthalpy 0.397985 Eh
Thermal correction to Gibbs Free Energy 0.334899 Eh
Sum of electronic and zero-point Energies -657.305066 Eh
Sum of electronic and thermal Energies -657.288263 Eh
Sum of electronic and thermal Enthalpies -657.287319 Eh
Sum of electronic and thermal Free Energies -657.350404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8247 1.6981 -0.6771 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8247 -95.7299 -101.3223 -0.0109 -1.4920 -2.2739

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