GENERAL INFO

Title: 000210095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1
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: -599.977951064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2231 -0.6010 0.0927 0.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6181 -94.7977 -86.6600 5.7128 -0.6502 0.6413

JOB |

Energies

Energy Value Units
SCF Done: -599.977932139 Eh
Zero-point correction 0.316931 Eh
Thermal correction to Energy 0.331913 Eh
Thermal correction to Enthalpy 0.332858 Eh
Thermal correction to Gibbs Free Energy 0.274258 Eh
Sum of electronic and zero-point Energies -599.661002 Eh
Sum of electronic and thermal Energies -599.646019 Eh
Sum of electronic and thermal Enthalpies -599.645075 Eh
Sum of electronic and thermal Free Energies -599.703674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 -0.6046 0.0627 0.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6313 -94.8985 -86.6103 5.6538 -0.3126 0.1743

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