GENERAL INFO

Title: 000133733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1215.97855444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8818 5.5351 -3.0990 6.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6774 -162.7428 -161.2348 -9.4825 2.1036 14.8737

JOB |

Energies

Energy Value Units
SCF Done: -1215.97854907 Eh
Zero-point correction 0.341227 Eh
Thermal correction to Energy 0.366171 Eh
Thermal correction to Enthalpy 0.367115 Eh
Thermal correction to Gibbs Free Energy 0.284432 Eh
Sum of electronic and zero-point Energies -1215.637322 Eh
Sum of electronic and thermal Energies -1215.612378 Eh
Sum of electronic and thermal Enthalpies -1215.611434 Eh
Sum of electronic and thermal Free Energies -1215.694117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1838 -4.1605 2.9947 6.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0806 -162.2411 -161.2050 -8.3792 6.0614 13.7872

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