GENERAL INFO

Title: 000096498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2
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: -538.703831824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8523 -1.4523 -0.0675 1.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0716 -79.6504 -80.9596 3.4632 -1.7631 -1.7457

JOB |

Energies

Energy Value Units
SCF Done: -538.703825056 Eh
Zero-point correction 0.269549 Eh
Thermal correction to Energy 0.283694 Eh
Thermal correction to Enthalpy 0.284638 Eh
Thermal correction to Gibbs Free Energy 0.226558 Eh
Sum of electronic and zero-point Energies -538.434276 Eh
Sum of electronic and thermal Energies -538.420131 Eh
Sum of electronic and thermal Enthalpies -538.419187 Eh
Sum of electronic and thermal Free Energies -538.477267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8414 1.4517 -0.1575 1.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6602 -79.4977 -81.1968 3.9386 1.2227 1.5888

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