GENERAL INFO

Title: 000281724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO4
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: -1090.84873881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 3.6819 -1.5341 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0800 -141.7061 -140.1274 -0.7503 10.7662 -0.5607

JOB |

Energies

Energy Value Units
SCF Done: -1090.84880275 Eh
Zero-point correction 0.363475 Eh
Thermal correction to Energy 0.383603 Eh
Thermal correction to Enthalpy 0.384547 Eh
Thermal correction to Gibbs Free Energy 0.315596 Eh
Sum of electronic and zero-point Energies -1090.485328 Eh
Sum of electronic and thermal Energies -1090.465200 Eh
Sum of electronic and thermal Enthalpies -1090.464256 Eh
Sum of electronic and thermal Free Energies -1090.533206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5466 -3.6208 1.5824 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1776 -142.1132 -140.4985 1.7703 -10.3837 -2.0291

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