GENERAL INFO

Title: 000202734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -940.279310328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5914 -0.1943 -1.6194 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3894 -126.4197 -131.7830 -5.0168 -0.3331 -2.3551

JOB |

Energies

Energy Value Units
SCF Done: -940.279278795 Eh
Zero-point correction 0.418703 Eh
Thermal correction to Energy 0.442581 Eh
Thermal correction to Enthalpy 0.443525 Eh
Thermal correction to Gibbs Free Energy 0.360609 Eh
Sum of electronic and zero-point Energies -939.860576 Eh
Sum of electronic and thermal Energies -939.836698 Eh
Sum of electronic and thermal Enthalpies -939.835753 Eh
Sum of electronic and thermal Free Energies -939.918670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6341 -0.0291 -1.5326 3.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6056 -125.8127 -131.9455 -4.6528 1.0204 1.8664

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