GENERAL INFO

Title: 000133650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -834.312045583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 -1.0001 -0.5492 1.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8005 -127.6278 -123.7027 0.5294 0.0643 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -834.312039484 Eh
Zero-point correction 0.466116 Eh
Thermal correction to Energy 0.485825 Eh
Thermal correction to Enthalpy 0.486769 Eh
Thermal correction to Gibbs Free Energy 0.416785 Eh
Sum of electronic and zero-point Energies -833.845923 Eh
Sum of electronic and thermal Energies -833.826214 Eh
Sum of electronic and thermal Enthalpies -833.825270 Eh
Sum of electronic and thermal Free Energies -833.895255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0312 -0.9768 -0.5908 1.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7786 -127.8204 -123.7030 0.5530 0.2047 -0.2507

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