GENERAL INFO

Title: 000224867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O2
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: -961.379966931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1999 -1.1804 2.5021 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8141 -126.8980 -134.5040 4.1457 -3.0589 -1.5113

JOB |

Energies

Energy Value Units
SCF Done: -961.380044997 Eh
Zero-point correction 0.434002 Eh
Thermal correction to Energy 0.454953 Eh
Thermal correction to Enthalpy 0.455897 Eh
Thermal correction to Gibbs Free Energy 0.383591 Eh
Sum of electronic and zero-point Energies -960.946043 Eh
Sum of electronic and thermal Energies -960.925092 Eh
Sum of electronic and thermal Enthalpies -960.924148 Eh
Sum of electronic and thermal Free Energies -960.996454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2106 1.5340 2.2822 5.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8675 -126.4265 -135.2038 4.8103 1.9037 0.3340

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