GENERAL INFO

Title: 000109036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85599
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: -483.454382864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1818 0.9650 0.0398 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4071 -68.7334 -78.6356 -1.1453 0.1474 0.2828

JOB |

Energies

Energy Value Units
SCF Done: -483.454379619 Eh
Zero-point correction 0.253043 Eh
Thermal correction to Energy 0.265832 Eh
Thermal correction to Enthalpy 0.266776 Eh
Thermal correction to Gibbs Free Energy 0.213157 Eh
Sum of electronic and zero-point Energies -483.201336 Eh
Sum of electronic and thermal Energies -483.188548 Eh
Sum of electronic and thermal Enthalpies -483.187604 Eh
Sum of electronic and thermal Free Energies -483.241223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1752 -0.9804 -0.0130 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1739 -68.8031 -78.6439 1.3777 -0.1439 0.0742

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