GENERAL INFO

Title: 000211024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H38N2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.507459274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2746 0.1599 -0.5051 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3869 -96.5792 -104.3159 1.2764 1.5835 0.4946

JOB |

Energies

Energy Value Units
SCF Done: -816.507467514 Eh
Zero-point correction 0.537388 Eh
Thermal correction to Energy 0.560913 Eh
Thermal correction to Enthalpy 0.561858 Eh
Thermal correction to Gibbs Free Energy 0.488103 Eh
Sum of electronic and zero-point Energies -815.970080 Eh
Sum of electronic and thermal Energies -815.946554 Eh
Sum of electronic and thermal Enthalpies -815.945610 Eh
Sum of electronic and thermal Free Energies -816.019365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1235 0.0286 -0.6952 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
12.2154 -96.4740 -104.3281 3.3520 0.5589 0.2915

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