GENERAL INFO

Title: 000233496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.73829523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0359 8.5662 0.7247 9.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7504 -136.1235 -132.3260 11.4823 -1.2773 -0.1397

JOB |

Energies

Energy Value Units
SCF Done: -1052.73829943 Eh
Zero-point correction 0.357503 Eh
Thermal correction to Energy 0.377781 Eh
Thermal correction to Enthalpy 0.378725 Eh
Thermal correction to Gibbs Free Energy 0.307459 Eh
Sum of electronic and zero-point Energies -1052.380796 Eh
Sum of electronic and thermal Energies -1052.360519 Eh
Sum of electronic and thermal Enthalpies -1052.359575 Eh
Sum of electronic and thermal Free Energies -1052.430840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0579 8.5566 0.7455 9.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0952 -135.8659 -132.3444 11.7223 -1.0934 -0.2897

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