GENERAL INFO

Title: 000098154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -1105.76222660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3677 -0.5126 -0.1381 5.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2109 -135.4485 -138.3125 -4.5581 -10.5130 3.3379

JOB |

Energies

Energy Value Units
SCF Done: -1105.76221241 Eh
Zero-point correction 0.328937 Eh
Thermal correction to Energy 0.350948 Eh
Thermal correction to Enthalpy 0.351892 Eh
Thermal correction to Gibbs Free Energy 0.273048 Eh
Sum of electronic and zero-point Energies -1105.433275 Eh
Sum of electronic and thermal Energies -1105.411265 Eh
Sum of electronic and thermal Enthalpies -1105.410320 Eh
Sum of electronic and thermal Free Energies -1105.489164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3803 -0.3716 0.1364 5.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1903 -136.3403 -139.4838 7.9775 9.2713 0.5425

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