GENERAL INFO

Title: 000210764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H36N
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: -913.182455540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5652 -2.8393 -0.1753 7.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0125 -115.1884 -126.7764 7.3817 -0.1227 -0.2899

JOB |

Energies

Energy Value Units
SCF Done: -913.182473572 Eh
Zero-point correction 0.535769 Eh
Thermal correction to Energy 0.558918 Eh
Thermal correction to Enthalpy 0.559862 Eh
Thermal correction to Gibbs Free Energy 0.486031 Eh
Sum of electronic and zero-point Energies -912.646704 Eh
Sum of electronic and thermal Energies -912.623555 Eh
Sum of electronic and thermal Enthalpies -912.622611 Eh
Sum of electronic and thermal Free Energies -912.696442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9213 -2.0064 -0.1911 7.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6910 -116.3518 -126.7721 6.1659 0.0022 0.3994

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