GENERAL INFO

Title: 000154650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 2
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: -1140.82494307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0703 -0.8143 3.4688 8.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7838 -188.4341 -138.9882 20.3825 1.8929 9.8452

JOB |

Energies

Energy Value Units
SCF Done: -1140.82492298 Eh
Zero-point correction 0.341557 Eh
Thermal correction to Energy 0.362992 Eh
Thermal correction to Enthalpy 0.363936 Eh
Thermal correction to Gibbs Free Energy 0.287670 Eh
Sum of electronic and zero-point Energies -1140.483366 Eh
Sum of electronic and thermal Energies -1140.461931 Eh
Sum of electronic and thermal Enthalpies -1140.460987 Eh
Sum of electronic and thermal Free Energies -1140.537253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9872 -3.6589 -3.9535 8.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9457 -174.1550 -139.0037 -23.5077 4.2359 -6.1307

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