GENERAL INFO

Title: 000280866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O3
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: -1257.73163490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9515 2.2075 4.0630 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3270 -137.1621 -172.1962 -2.8544 -4.2632 3.4396

JOB |

Energies

Energy Value Units
SCF Done: -1257.73158738 Eh
Zero-point correction 0.337355 Eh
Thermal correction to Energy 0.359843 Eh
Thermal correction to Enthalpy 0.360787 Eh
Thermal correction to Gibbs Free Energy 0.284522 Eh
Sum of electronic and zero-point Energies -1257.394232 Eh
Sum of electronic and thermal Energies -1257.371745 Eh
Sum of electronic and thermal Enthalpies -1257.370801 Eh
Sum of electronic and thermal Free Energies -1257.447066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9269 2.4130 3.9506 4.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1361 -137.3050 -172.1078 -3.0652 -5.2173 2.0555

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