GENERAL INFO

Title: 000200797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119942
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: -937.928002548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9557 -0.8675 1.2659 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5455 -127.2817 -134.8846 -8.1971 0.5524 0.5884

JOB |

Energies

Energy Value Units
SCF Done: -937.927977103 Eh
Zero-point correction 0.377727 Eh
Thermal correction to Energy 0.398158 Eh
Thermal correction to Enthalpy 0.399102 Eh
Thermal correction to Gibbs Free Energy 0.325288 Eh
Sum of electronic and zero-point Energies -937.550250 Eh
Sum of electronic and thermal Energies -937.529819 Eh
Sum of electronic and thermal Enthalpies -937.528875 Eh
Sum of electronic and thermal Free Energies -937.602689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9676 -0.9574 1.1804 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7679 -127.3726 -134.7601 -8.0078 -0.0839 1.0430

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