GENERAL INFO

Title: 000288886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14N2O2
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: -1143.23940156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6045 -1.5771 0.0078 4.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1327 -138.0588 -156.3330 13.6243 -0.0640 -0.0920

JOB |

Energies

Energy Value Units
SCF Done: -1143.23943091 Eh
Zero-point correction 0.304540 Eh
Thermal correction to Energy 0.323860 Eh
Thermal correction to Enthalpy 0.324804 Eh
Thermal correction to Gibbs Free Energy 0.255492 Eh
Sum of electronic and zero-point Energies -1142.934891 Eh
Sum of electronic and thermal Energies -1142.915571 Eh
Sum of electronic and thermal Enthalpies -1142.914626 Eh
Sum of electronic and thermal Free Energies -1142.983939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5651 -1.6884 -0.0004 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7263 -137.4962 -156.3334 -12.3932 0.0075 0.0021

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