GENERAL INFO

Title: 000272432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O4
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: -1239.45902334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2206 -2.1953 -2.8896 3.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6899 -167.5873 -158.4608 4.5977 14.3274 -15.0066

JOB |

Energies

Energy Value Units
SCF Done: -1239.45901314 Eh
Zero-point correction 0.400956 Eh
Thermal correction to Energy 0.426789 Eh
Thermal correction to Enthalpy 0.427733 Eh
Thermal correction to Gibbs Free Energy 0.341181 Eh
Sum of electronic and zero-point Energies -1239.058057 Eh
Sum of electronic and thermal Energies -1239.032224 Eh
Sum of electronic and thermal Enthalpies -1239.031280 Eh
Sum of electronic and thermal Free Energies -1239.117832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 -2.1885 2.8844 3.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6078 -166.6095 -157.7079 -5.5643 15.4799 14.1327

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