GENERAL INFO

Title: 000031317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.811598117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3293 4.4472 0.8134 5.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9108 -122.0227 -125.6468 -7.2968 -0.9279 -0.5436

JOB |

Energies

Energy Value Units
SCF Done: -978.811574306 Eh
Zero-point correction 0.377387 Eh
Thermal correction to Energy 0.396658 Eh
Thermal correction to Enthalpy 0.397602 Eh
Thermal correction to Gibbs Free Energy 0.331583 Eh
Sum of electronic and zero-point Energies -978.434187 Eh
Sum of electronic and thermal Energies -978.414916 Eh
Sum of electronic and thermal Enthalpies -978.413972 Eh
Sum of electronic and thermal Free Energies -978.479992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0178 4.6414 -0.9333 5.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2620 -122.7985 -125.5158 7.7369 -1.2500 -0.0872

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