GENERAL INFO

Title: 000263142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.423265576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 0.5530 -0.0925 1.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4481 -70.9754 -76.3298 -0.1430 0.5335 0.4881

JOB |

Energies

Energy Value Units
SCF Done: -483.423251905 Eh
Zero-point correction 0.252649 Eh
Thermal correction to Energy 0.265279 Eh
Thermal correction to Enthalpy 0.266223 Eh
Thermal correction to Gibbs Free Energy 0.214747 Eh
Sum of electronic and zero-point Energies -483.170603 Eh
Sum of electronic and thermal Energies -483.157973 Eh
Sum of electronic and thermal Enthalpies -483.157029 Eh
Sum of electronic and thermal Free Energies -483.208505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8498 0.5054 -0.2805 1.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7613 -71.4200 -75.9027 0.0756 0.7816 -1.4751

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