GENERAL INFO

Title: 000126778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76729
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: -1218.39560577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 -1.4745 4.3221 4.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6895 -150.0600 -162.9492 31.1098 3.3301 -2.7902

JOB |

Energies

Energy Value Units
SCF Done: -1218.39563285 Eh
Zero-point correction 0.387640 Eh
Thermal correction to Energy 0.413056 Eh
Thermal correction to Enthalpy 0.414000 Eh
Thermal correction to Gibbs Free Energy 0.327566 Eh
Sum of electronic and zero-point Energies -1218.007992 Eh
Sum of electronic and thermal Energies -1217.982577 Eh
Sum of electronic and thermal Enthalpies -1217.981633 Eh
Sum of electronic and thermal Free Energies -1218.068066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4616 -1.7302 4.2245 4.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6541 -149.5632 -162.6928 30.7782 5.2663 -2.4566

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