GENERAL INFO

Title: 000265198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O2
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: -962.623971349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 2.0658 -0.0667 2.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0449 -129.9734 -140.9818 3.3477 -14.3938 -2.9859

JOB |

Energies

Energy Value Units
SCF Done: -962.623896629 Eh
Zero-point correction 0.460412 Eh
Thermal correction to Energy 0.481544 Eh
Thermal correction to Enthalpy 0.482489 Eh
Thermal correction to Gibbs Free Energy 0.409580 Eh
Sum of electronic and zero-point Energies -962.163485 Eh
Sum of electronic and thermal Energies -962.142352 Eh
Sum of electronic and thermal Enthalpies -962.141408 Eh
Sum of electronic and thermal Free Energies -962.214316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 -2.1151 -0.0066 2.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5094 -131.3221 -143.9208 0.0824 10.9827 -0.1131

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