GENERAL INFO

Title: 000145224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -836.717478225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 0.9407 0.0222 1.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0628 -135.0982 -125.7023 15.3064 0.9966 -1.3719

JOB |

Energies

Energy Value Units
SCF Done: -836.717287022 Eh
Zero-point correction 0.503956 Eh
Thermal correction to Energy 0.528346 Eh
Thermal correction to Enthalpy 0.529290 Eh
Thermal correction to Gibbs Free Energy 0.445463 Eh
Sum of electronic and zero-point Energies -836.213331 Eh
Sum of electronic and thermal Energies -836.188941 Eh
Sum of electronic and thermal Enthalpies -836.187997 Eh
Sum of electronic and thermal Free Energies -836.271824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5197 0.9286 0.1575 1.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9986 -134.4888 -126.3081 15.3374 3.2520 -2.6906

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