GENERAL INFO

Title: 000029134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -937.913848523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1729 2.7636 -2.0916 3.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2698 -121.6681 -121.5871 -1.2282 14.6689 7.9808

JOB |

Energies

Energy Value Units
SCF Done: -937.913867080 Eh
Zero-point correction 0.374712 Eh
Thermal correction to Energy 0.396057 Eh
Thermal correction to Enthalpy 0.397001 Eh
Thermal correction to Gibbs Free Energy 0.321854 Eh
Sum of electronic and zero-point Energies -937.539155 Eh
Sum of electronic and thermal Energies -937.517810 Eh
Sum of electronic and thermal Enthalpies -937.516866 Eh
Sum of electronic and thermal Free Energies -937.592013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3654 -2.7109 -2.0434 3.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2614 -122.4558 -122.6081 0.1681 -15.7221 -6.3710

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