GENERAL INFO

Title: 000106814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86336
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: -483.409557105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6652 0.5111 0.6599 4.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2624 -70.8155 -72.0557 1.3919 1.1079 -0.3966

JOB |

Energies

Energy Value Units
SCF Done: -483.409558684 Eh
Zero-point correction 0.252558 Eh
Thermal correction to Energy 0.265236 Eh
Thermal correction to Enthalpy 0.266180 Eh
Thermal correction to Gibbs Free Energy 0.214662 Eh
Sum of electronic and zero-point Energies -483.157001 Eh
Sum of electronic and thermal Energies -483.144323 Eh
Sum of electronic and thermal Enthalpies -483.143379 Eh
Sum of electronic and thermal Free Energies -483.194897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6703 -0.4173 -0.6892 4.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4045 -70.9197 -72.0290 -1.7989 -0.7956 -0.4390

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