GENERAL INFO

Title: 000218457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N4O
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: -1141.77241224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6466 1.0774 -1.0596 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7628 -157.6398 -138.4814 7.4222 -12.0261 -4.3780

JOB |

Energies

Energy Value Units
SCF Done: -1141.77237398 Eh
Zero-point correction 0.346701 Eh
Thermal correction to Energy 0.369344 Eh
Thermal correction to Enthalpy 0.370288 Eh
Thermal correction to Gibbs Free Energy 0.291890 Eh
Sum of electronic and zero-point Energies -1141.425673 Eh
Sum of electronic and thermal Energies -1141.403030 Eh
Sum of electronic and thermal Enthalpies -1141.402086 Eh
Sum of electronic and thermal Free Energies -1141.480484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5537 1.5598 0.3825 2.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0420 -141.1739 -157.1119 12.6467 2.9834 -5.3064

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