GENERAL INFO

Title: 000009982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7937
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: -483.438240273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2706 0.8497 -0.5184 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9730 -70.4815 -76.3653 3.7514 0.0324 -1.6012

JOB |

Energies

Energy Value Units
SCF Done: -483.438235777 Eh
Zero-point correction 0.253814 Eh
Thermal correction to Energy 0.266661 Eh
Thermal correction to Enthalpy 0.267605 Eh
Thermal correction to Gibbs Free Energy 0.213557 Eh
Sum of electronic and zero-point Energies -483.184421 Eh
Sum of electronic and thermal Energies -483.171575 Eh
Sum of electronic and thermal Enthalpies -483.170631 Eh
Sum of electronic and thermal Free Energies -483.224679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 -0.9099 0.3876 1.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9559 -70.2540 -76.7113 -3.5090 -0.7119 -0.6583

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