GENERAL INFO

Title: 000234163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4
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: -1051.51288553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -2.6941 3.2986 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9492 -131.1379 -144.7043 0.8127 -1.1882 15.4388

JOB |

Energies

Energy Value Units
SCF Done: -1051.51282223 Eh
Zero-point correction 0.328134 Eh
Thermal correction to Energy 0.351986 Eh
Thermal correction to Enthalpy 0.352930 Eh
Thermal correction to Gibbs Free Energy 0.271518 Eh
Sum of electronic and zero-point Energies -1051.184689 Eh
Sum of electronic and thermal Energies -1051.160837 Eh
Sum of electronic and thermal Enthalpies -1051.159893 Eh
Sum of electronic and thermal Free Energies -1051.241304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1253 -3.3915 -2.5737 4.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1251 -139.5255 -136.6689 -1.8829 -2.3767 -16.9360

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