GENERAL INFO

Title: 000271413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172072
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: -1052.79744024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0746 -3.5151 0.6714 7.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7176 -133.2367 -136.3072 -4.9977 0.9840 1.8261

JOB |

Energies

Energy Value Units
SCF Done: -1052.79745102 Eh
Zero-point correction 0.354459 Eh
Thermal correction to Energy 0.376675 Eh
Thermal correction to Enthalpy 0.377619 Eh
Thermal correction to Gibbs Free Energy 0.300348 Eh
Sum of electronic and zero-point Energies -1052.442992 Eh
Sum of electronic and thermal Energies -1052.420776 Eh
Sum of electronic and thermal Enthalpies -1052.419832 Eh
Sum of electronic and thermal Free Energies -1052.497103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5991 2.0806 0.8823 7.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7961 -130.7498 -136.5186 -6.1870 -1.6444 -1.2283

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