GENERAL INFO

Title: 000188986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1088.53803100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4314 -0.5219 -1.9563 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2990 -114.9527 -148.1239 -14.1084 -4.4205 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -1088.53803693 Eh
Zero-point correction 0.318801 Eh
Thermal correction to Energy 0.339705 Eh
Thermal correction to Enthalpy 0.340650 Eh
Thermal correction to Gibbs Free Energy 0.265886 Eh
Sum of electronic and zero-point Energies -1088.219236 Eh
Sum of electronic and thermal Energies -1088.198332 Eh
Sum of electronic and thermal Enthalpies -1088.197387 Eh
Sum of electronic and thermal Free Energies -1088.272151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4149 0.5759 -1.9701 3.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5087 -114.4035 -148.0996 -13.4736 4.0799 -0.8866

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