GENERAL INFO

Title: 000003783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1737
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: -978.837041634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 -0.6672 -3.7143 3.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2921 -133.8340 -131.6123 6.5720 18.0604 -4.7922

JOB |

Energies

Energy Value Units
SCF Done: -978.836994306 Eh
Zero-point correction 0.372881 Eh
Thermal correction to Energy 0.394843 Eh
Thermal correction to Enthalpy 0.395787 Eh
Thermal correction to Gibbs Free Energy 0.317432 Eh
Sum of electronic and zero-point Energies -978.464113 Eh
Sum of electronic and thermal Energies -978.442152 Eh
Sum of electronic and thermal Enthalpies -978.441208 Eh
Sum of electronic and thermal Free Energies -978.519563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0882 -0.5532 3.7337 3.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2223 -130.6963 -134.3734 -0.4742 -19.0716 -4.5693

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