GENERAL INFO

Title: 000210742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2
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: -811.064024715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 0.2498 0.0028 0.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2861 -122.3430 -115.3280 -2.5580 0.1224 -0.0893

JOB |

Energies

Energy Value Units
SCF Done: -811.064024426 Eh
Zero-point correction 0.424991 Eh
Thermal correction to Energy 0.443365 Eh
Thermal correction to Enthalpy 0.444309 Eh
Thermal correction to Gibbs Free Energy 0.379939 Eh
Sum of electronic and zero-point Energies -810.639033 Eh
Sum of electronic and thermal Energies -810.620659 Eh
Sum of electronic and thermal Enthalpies -810.619715 Eh
Sum of electronic and thermal Free Energies -810.684086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5150 -0.0409 -0.0046 0.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4644 -125.2858 -115.3297 1.9008 0.1551 0.1073

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