GENERAL INFO

Title: 000113621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87513
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: -538.744187190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 -1.4370 -0.5657 1.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1198 -70.5948 -86.2921 1.3652 -1.7264 0.7574

JOB |

Energies

Energy Value Units
SCF Done: -538.744148045 Eh
Zero-point correction 0.268694 Eh
Thermal correction to Energy 0.283876 Eh
Thermal correction to Enthalpy 0.284820 Eh
Thermal correction to Gibbs Free Energy 0.228642 Eh
Sum of electronic and zero-point Energies -538.475454 Eh
Sum of electronic and thermal Energies -538.460272 Eh
Sum of electronic and thermal Enthalpies -538.459328 Eh
Sum of electronic and thermal Free Energies -538.515506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2201 1.3929 0.5580 1.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0528 -70.6648 -86.3280 -1.5140 1.5755 0.7135

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