GENERAL INFO

Title: 000128745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
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: -1092.04167309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2472 -1.1907 2.0229 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0137 -129.4351 -148.0288 4.4408 -7.9016 -4.1536

JOB |

Energies

Energy Value Units
SCF Done: -1092.04168831 Eh
Zero-point correction 0.384444 Eh
Thermal correction to Energy 0.407407 Eh
Thermal correction to Enthalpy 0.408351 Eh
Thermal correction to Gibbs Free Energy 0.329514 Eh
Sum of electronic and zero-point Energies -1091.657244 Eh
Sum of electronic and thermal Energies -1091.634282 Eh
Sum of electronic and thermal Enthalpies -1091.633338 Eh
Sum of electronic and thermal Free Energies -1091.712174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 1.4542 1.8857 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9606 -129.6640 -148.1612 4.5784 8.4322 1.9407

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