GENERAL INFO

Title: 000155684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1238.31589205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5656 3.7492 0.4843 5.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0081 -147.9548 -168.1026 16.0788 0.6662 1.0336

JOB |

Energies

Energy Value Units
SCF Done: -1238.31582058 Eh
Zero-point correction 0.376572 Eh
Thermal correction to Energy 0.401982 Eh
Thermal correction to Enthalpy 0.402926 Eh
Thermal correction to Gibbs Free Energy 0.316594 Eh
Sum of electronic and zero-point Energies -1237.939249 Eh
Sum of electronic and thermal Energies -1237.913838 Eh
Sum of electronic and thermal Enthalpies -1237.912894 Eh
Sum of electronic and thermal Free Energies -1237.999227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3228 3.9768 -0.3734 5.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9192 -149.5332 -168.0290 -14.6504 -1.9043 0.8304

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