GENERAL INFO

Title: 000102955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1125.59483039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7841 1.0000 1.2422 8.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9017 -143.5319 -143.1071 10.5457 -10.7178 -0.4129

JOB |

Energies

Energy Value Units
SCF Done: -1125.59483315 Eh
Zero-point correction 0.315581 Eh
Thermal correction to Energy 0.337363 Eh
Thermal correction to Enthalpy 0.338308 Eh
Thermal correction to Gibbs Free Energy 0.263930 Eh
Sum of electronic and zero-point Energies -1125.279252 Eh
Sum of electronic and thermal Energies -1125.257470 Eh
Sum of electronic and thermal Enthalpies -1125.256526 Eh
Sum of electronic and thermal Free Energies -1125.330903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8179 -0.8341 -1.1186 8.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4813 -143.4818 -143.8834 -12.4977 6.6692 -0.3001

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