GENERAL INFO

Title: 000047303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.733956913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7074 0.8949 -0.0145 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2853 -126.6250 -125.7388 3.7261 -0.6507 0.3942

JOB |

Energies

Energy Value Units
SCF Done: -903.733640242 Eh
Zero-point correction 0.375109 Eh
Thermal correction to Energy 0.391962 Eh
Thermal correction to Enthalpy 0.392906 Eh
Thermal correction to Gibbs Free Energy 0.329711 Eh
Sum of electronic and zero-point Energies -903.358531 Eh
Sum of electronic and thermal Energies -903.341678 Eh
Sum of electronic and thermal Enthalpies -903.340734 Eh
Sum of electronic and thermal Free Energies -903.403929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7014 0.9183 -0.0519 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3069 -126.6518 -125.6612 -3.5529 -0.0766 -0.2683

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