GENERAL INFO

Title: 000116485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.448878447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7605 0.7728 0.4162 1.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6530 -70.2367 -76.7790 4.8461 -0.1634 -1.7671

JOB |

Energies

Energy Value Units
SCF Done: -483.448871752 Eh
Zero-point correction 0.253064 Eh
Thermal correction to Energy 0.265950 Eh
Thermal correction to Enthalpy 0.266894 Eh
Thermal correction to Gibbs Free Energy 0.214851 Eh
Sum of electronic and zero-point Energies -483.195807 Eh
Sum of electronic and thermal Energies -483.182922 Eh
Sum of electronic and thermal Enthalpies -483.181977 Eh
Sum of electronic and thermal Free Energies -483.234021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8143 -0.7596 0.3298 1.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2813 -71.2694 -76.3558 4.5218 0.9435 2.3986

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