GENERAL INFO

Title: 000289938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O2
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: -1014.26088884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1845 -3.9465 -0.9415 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5121 -138.0132 -136.4545 -5.5597 -3.4806 2.9300

JOB |

Energies

Energy Value Units
SCF Done: -1014.26082652 Eh
Zero-point correction 0.405960 Eh
Thermal correction to Energy 0.426270 Eh
Thermal correction to Enthalpy 0.427214 Eh
Thermal correction to Gibbs Free Energy 0.356662 Eh
Sum of electronic and zero-point Energies -1013.854867 Eh
Sum of electronic and thermal Energies -1013.834557 Eh
Sum of electronic and thermal Enthalpies -1013.833613 Eh
Sum of electronic and thermal Free Energies -1013.904165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2779 -3.9505 0.6640 4.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1541 -138.3946 -136.8434 5.5083 -3.2273 -3.0813

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