GENERAL INFO

Title: 000038918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24637
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: -600.012974031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 -1.5475 0.6601 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8564 -89.8385 -92.0649 -7.0879 2.7668 3.7252

JOB |

Energies

Energy Value Units
SCF Done: -600.012980921 Eh
Zero-point correction 0.318220 Eh
Thermal correction to Energy 0.333128 Eh
Thermal correction to Enthalpy 0.334072 Eh
Thermal correction to Gibbs Free Energy 0.276068 Eh
Sum of electronic and zero-point Energies -599.694761 Eh
Sum of electronic and thermal Energies -599.679853 Eh
Sum of electronic and thermal Enthalpies -599.678909 Eh
Sum of electronic and thermal Free Energies -599.736913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6402 -1.4796 0.8057 1.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7638 -89.4282 -92.8368 -6.7773 3.3633 3.6242

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