GENERAL INFO

Title: 000093162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59477
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: -483.459343248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6803 -0.0549 0.6975 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2494 -67.9323 -78.3197 -0.2323 6.2386 0.0897

JOB |

Energies

Energy Value Units
SCF Done: -483.459355386 Eh
Zero-point correction 0.253774 Eh
Thermal correction to Energy 0.267097 Eh
Thermal correction to Enthalpy 0.268041 Eh
Thermal correction to Gibbs Free Energy 0.212817 Eh
Sum of electronic and zero-point Energies -483.205582 Eh
Sum of electronic and thermal Energies -483.192259 Eh
Sum of electronic and thermal Enthalpies -483.191315 Eh
Sum of electronic and thermal Free Energies -483.246538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6843 -0.1101 -0.6813 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5859 -67.9994 -78.3525 0.7252 6.1698 -0.8449

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