GENERAL INFO

Title: 000033155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -541.079444536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6129 -2.8630 0.5419 4.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5508 -93.7232 -82.1330 16.3340 -0.2404 -0.5694

JOB |

Energies

Energy Value Units
SCF Done: -541.079403466 Eh
Zero-point correction 0.311813 Eh
Thermal correction to Energy 0.328819 Eh
Thermal correction to Enthalpy 0.329763 Eh
Thermal correction to Gibbs Free Energy 0.264641 Eh
Sum of electronic and zero-point Energies -540.767590 Eh
Sum of electronic and thermal Energies -540.750585 Eh
Sum of electronic and thermal Enthalpies -540.749640 Eh
Sum of electronic and thermal Free Energies -540.814763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0649 -4.1412 0.3594 4.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6155 -108.1468 -82.2048 12.5501 0.0402 -1.4765

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