GENERAL INFO

Title: 000007133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -872.769264874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7173 -1.1567 0.5684 19.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3005 -119.5355 -123.5376 9.8463 -6.0390 8.2276

JOB |

Energies

Energy Value Units
SCF Done: -872.769164935 Eh
Zero-point correction 0.480911 Eh
Thermal correction to Energy 0.504121 Eh
Thermal correction to Enthalpy 0.505065 Eh
Thermal correction to Gibbs Free Energy 0.423630 Eh
Sum of electronic and zero-point Energies -872.288254 Eh
Sum of electronic and thermal Energies -872.265044 Eh
Sum of electronic and thermal Enthalpies -872.264100 Eh
Sum of electronic and thermal Free Energies -872.345535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9210 -0.9534 -0.5370 21.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
22.1863 -118.1498 -124.8057 -9.7568 -7.2902 -7.7393

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