GENERAL INFO

Title: 000277071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O2
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: -1105.18563415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7615 0.1501 5.4514 5.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4059 -131.2319 -162.2219 -2.0435 -18.2317 5.2924

JOB |

Energies

Energy Value Units
SCF Done: -1105.18565898 Eh
Zero-point correction 0.296518 Eh
Thermal correction to Energy 0.316258 Eh
Thermal correction to Enthalpy 0.317202 Eh
Thermal correction to Gibbs Free Energy 0.246365 Eh
Sum of electronic and zero-point Energies -1104.889141 Eh
Sum of electronic and thermal Energies -1104.869401 Eh
Sum of electronic and thermal Enthalpies -1104.868457 Eh
Sum of electronic and thermal Free Energies -1104.939294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6394 -1.6119 -5.2496 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9277 -131.0665 -163.7301 6.7008 17.1594 -3.8607

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