GENERAL INFO

Title: 000252805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N4O2
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: -1214.63021529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0006 -1.2520 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4827 -172.4817 -173.9740 -41.2584 -0.0191 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1214.63022233 Eh
Zero-point correction 0.307446 Eh
Thermal correction to Energy 0.331043 Eh
Thermal correction to Enthalpy 0.331987 Eh
Thermal correction to Gibbs Free Energy 0.250332 Eh
Sum of electronic and zero-point Energies -1214.322777 Eh
Sum of electronic and thermal Energies -1214.299179 Eh
Sum of electronic and thermal Enthalpies -1214.298235 Eh
Sum of electronic and thermal Free Energies -1214.379891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2520 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8644 -173.1001 -174.0200 -41.6043 0.0006 -0.0001

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