GENERAL INFO

Title: 000235299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O3
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: -1216.09760391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9438 -1.3064 -0.5789 6.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3887 -143.8463 -158.6539 -0.0692 -1.9506 -4.6410

JOB |

Energies

Energy Value Units
SCF Done: -1216.09758574 Eh
Zero-point correction 0.346362 Eh
Thermal correction to Energy 0.370098 Eh
Thermal correction to Enthalpy 0.371042 Eh
Thermal correction to Gibbs Free Energy 0.291067 Eh
Sum of electronic and zero-point Energies -1215.751224 Eh
Sum of electronic and thermal Energies -1215.727488 Eh
Sum of electronic and thermal Enthalpies -1215.726543 Eh
Sum of electronic and thermal Free Energies -1215.806519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9971 -1.0391 0.5749 6.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7907 -142.6445 -159.6303 -0.5587 -1.6319 -1.1141

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