GENERAL INFO

Title: 000209548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.754323923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1617 -0.2910 3.3323 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9010 -125.2574 -127.1603 -5.0081 7.3530 -2.7272

JOB |

Energies

Energy Value Units
SCF Done: -936.754246818 Eh
Zero-point correction 0.356275 Eh
Thermal correction to Energy 0.375191 Eh
Thermal correction to Enthalpy 0.376135 Eh
Thermal correction to Gibbs Free Energy 0.305942 Eh
Sum of electronic and zero-point Energies -936.397972 Eh
Sum of electronic and thermal Energies -936.379056 Eh
Sum of electronic and thermal Enthalpies -936.378112 Eh
Sum of electronic and thermal Free Energies -936.448305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3008 1.7592 -2.7340 3.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5134 -122.9922 -129.0442 7.4811 -4.1232 -1.2952

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