GENERAL INFO

Title: 000278079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177295
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: -1140.63973491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2754 0.0012 -0.2874 5.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9673 -186.0635 -145.8953 0.0165 10.2334 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -1140.63968803 Eh
Zero-point correction 0.323311 Eh
Thermal correction to Energy 0.346731 Eh
Thermal correction to Enthalpy 0.347675 Eh
Thermal correction to Gibbs Free Energy 0.269538 Eh
Sum of electronic and zero-point Energies -1140.316377 Eh
Sum of electronic and thermal Energies -1140.292957 Eh
Sum of electronic and thermal Enthalpies -1140.292013 Eh
Sum of electronic and thermal Free Energies -1140.370150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2831 0.0015 -0.0618 5.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3885 -186.0649 -144.4309 -0.0144 11.4700 -0.0187

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