GENERAL INFO

Title: 000250282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H37N
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: -875.956520364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 0.5939 0.5500 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7266 -137.3899 -134.2923 1.8866 4.1463 3.3814

JOB |

Energies

Energy Value Units
SCF Done: -875.956443021 Eh
Zero-point correction 0.532886 Eh
Thermal correction to Energy 0.558839 Eh
Thermal correction to Enthalpy 0.559783 Eh
Thermal correction to Gibbs Free Energy 0.473533 Eh
Sum of electronic and zero-point Energies -875.423557 Eh
Sum of electronic and thermal Energies -875.397604 Eh
Sum of electronic and thermal Enthalpies -875.396660 Eh
Sum of electronic and thermal Free Energies -875.482910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4995 0.5952 0.4922 0.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3659 -136.6999 -134.4969 1.8131 3.5566 3.8846

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