GENERAL INFO

Title: 000241329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.43658225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -3.3632 -2.8997 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3226 -136.3204 -136.6399 -21.0143 8.8508 8.1796

JOB |

Energies

Energy Value Units
SCF Done: -1050.43655737 Eh
Zero-point correction 0.310209 Eh
Thermal correction to Energy 0.331723 Eh
Thermal correction to Enthalpy 0.332667 Eh
Thermal correction to Gibbs Free Energy 0.255354 Eh
Sum of electronic and zero-point Energies -1050.126349 Eh
Sum of electronic and thermal Energies -1050.104835 Eh
Sum of electronic and thermal Enthalpies -1050.103890 Eh
Sum of electronic and thermal Free Energies -1050.181203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5037 1.9462 2.9183 4.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9779 -150.8165 -137.8867 3.8363 -3.3737 11.7398

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