GENERAL INFO

Title: 000106831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86323
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: -834.315536165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 -0.9535 -0.7197 1.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7709 -125.1623 -128.4180 -2.3394 4.3797 2.3177

JOB |

Energies

Energy Value Units
SCF Done: -834.315421290 Eh
Zero-point correction 0.463799 Eh
Thermal correction to Energy 0.485494 Eh
Thermal correction to Enthalpy 0.486439 Eh
Thermal correction to Gibbs Free Energy 0.414957 Eh
Sum of electronic and zero-point Energies -833.851622 Eh
Sum of electronic and thermal Energies -833.829927 Eh
Sum of electronic and thermal Enthalpies -833.828983 Eh
Sum of electronic and thermal Free Energies -833.900465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 0.8627 0.8124 1.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5608 -125.9173 -127.9668 2.8688 -4.0332 2.6532

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