GENERAL INFO

Title: 000027018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 4 O 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: -995.548693415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3712 1.1364 -0.6430 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5326 -130.7371 -141.3179 3.4756 -1.1537 -0.9631

JOB |

Energies

Energy Value Units
SCF Done: -995.548680346 Eh
Zero-point correction 0.435180 Eh
Thermal correction to Energy 0.460352 Eh
Thermal correction to Enthalpy 0.461296 Eh
Thermal correction to Gibbs Free Energy 0.374866 Eh
Sum of electronic and zero-point Energies -995.113501 Eh
Sum of electronic and thermal Energies -995.088328 Eh
Sum of electronic and thermal Enthalpies -995.087384 Eh
Sum of electronic and thermal Free Energies -995.173814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3826 1.0075 -0.7679 4.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0957 -131.0414 -141.1603 3.1912 -1.1185 -1.5464

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