GENERAL INFO

Title: 000068556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43403
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: -978.841433754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0027 -0.5924 0.4234 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6934 -126.7003 -133.4143 -0.3265 0.3606 -13.3215

JOB |

Energies

Energy Value Units
SCF Done: -978.841399374 Eh
Zero-point correction 0.372471 Eh
Thermal correction to Energy 0.394665 Eh
Thermal correction to Enthalpy 0.395609 Eh
Thermal correction to Gibbs Free Energy 0.318622 Eh
Sum of electronic and zero-point Energies -978.468929 Eh
Sum of electronic and thermal Energies -978.446735 Eh
Sum of electronic and thermal Enthalpies -978.445791 Eh
Sum of electronic and thermal Free Energies -978.522778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9125 0.7594 0.3524 1.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3970 -125.7676 -133.7259 -2.9294 2.9838 12.8479

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