GENERAL INFO

Title: 000047479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 2
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: -1029.17702876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 -1.6656 -3.1643 3.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5558 -121.4175 -140.1205 -0.0477 11.8340 3.9279

JOB |

Energies

Energy Value Units
SCF Done: -1029.17705885 Eh
Zero-point correction 0.288357 Eh
Thermal correction to Energy 0.306920 Eh
Thermal correction to Enthalpy 0.307864 Eh
Thermal correction to Gibbs Free Energy 0.240526 Eh
Sum of electronic and zero-point Energies -1028.888702 Eh
Sum of electronic and thermal Energies -1028.870139 Eh
Sum of electronic and thermal Enthalpies -1028.869194 Eh
Sum of electronic and thermal Free Energies -1028.936533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8689 -2.1256 -2.8130 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7161 -120.4332 -141.7474 -1.6091 11.2258 1.8744

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