GENERAL INFO

Title: 000044277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -756.994782442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 -0.1047 -0.5958 1.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2415 -120.3897 -115.2142 -1.8082 0.3809 2.4534

JOB |

Energies

Energy Value Units
SCF Done: -756.994818212 Eh
Zero-point correction 0.429805 Eh
Thermal correction to Energy 0.449857 Eh
Thermal correction to Enthalpy 0.450801 Eh
Thermal correction to Gibbs Free Energy 0.379112 Eh
Sum of electronic and zero-point Energies -756.565013 Eh
Sum of electronic and thermal Energies -756.544961 Eh
Sum of electronic and thermal Enthalpies -756.544017 Eh
Sum of electronic and thermal Free Energies -756.615706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9333 0.3143 -0.5824 1.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2350 -120.0122 -115.9322 1.2293 -0.8307 3.0147

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