GENERAL INFO

Title: 000293614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N4O
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: -1140.61707584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2148 5.8013 -1.0610 6.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6902 -161.3085 -153.8901 -8.4154 9.1973 6.6671

JOB |

Energies

Energy Value Units
SCF Done: -1140.61708360 Eh
Zero-point correction 0.325216 Eh
Thermal correction to Energy 0.347080 Eh
Thermal correction to Enthalpy 0.348024 Eh
Thermal correction to Gibbs Free Energy 0.271988 Eh
Sum of electronic and zero-point Energies -1140.291867 Eh
Sum of electronic and thermal Energies -1140.270004 Eh
Sum of electronic and thermal Enthalpies -1140.269059 Eh
Sum of electronic and thermal Free Energies -1140.345096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1257 5.7998 -1.2355 6.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3130 -161.4463 -153.5749 -8.7212 10.2685 6.3565

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