GENERAL INFO

Title: 000133594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 3
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: -1218.35933890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9877 0.7832 0.2562 6.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1979 -153.8124 -151.7527 17.0984 -3.6011 6.2034

JOB |

Energies

Energy Value Units
SCF Done: -1218.35919683 Eh
Zero-point correction 0.387776 Eh
Thermal correction to Energy 0.411940 Eh
Thermal correction to Enthalpy 0.412884 Eh
Thermal correction to Gibbs Free Energy 0.331901 Eh
Sum of electronic and zero-point Energies -1217.971421 Eh
Sum of electronic and thermal Energies -1217.947257 Eh
Sum of electronic and thermal Enthalpies -1217.946313 Eh
Sum of electronic and thermal Free Energies -1218.027296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9775 0.8944 0.0576 6.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0835 -151.1578 -155.0315 -15.7595 -7.6361 -6.3848

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