GENERAL INFO

Title: 000144220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77380
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: -541.093566393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 1.6858 -0.4205 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1344 -84.1624 -80.0256 2.7800 -0.2229 2.9281

JOB |

Energies

Energy Value Units
SCF Done: -541.093551873 Eh
Zero-point correction 0.317639 Eh
Thermal correction to Energy 0.331327 Eh
Thermal correction to Enthalpy 0.332271 Eh
Thermal correction to Gibbs Free Energy 0.277378 Eh
Sum of electronic and zero-point Energies -540.775912 Eh
Sum of electronic and thermal Energies -540.762225 Eh
Sum of electronic and thermal Enthalpies -540.761280 Eh
Sum of electronic and thermal Free Energies -540.816174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 -1.7035 0.3600 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0365 -84.3772 -79.8330 -2.6744 0.1048 2.7933

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