GENERAL INFO

Title: 000213694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2O3
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: -1219.60929648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 2.5420 -1.0303 2.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0782 -172.0418 -149.7577 -11.3477 25.4213 5.9362

JOB |

Energies

Energy Value Units
SCF Done: -1219.60924972 Eh
Zero-point correction 0.328433 Eh
Thermal correction to Energy 0.351259 Eh
Thermal correction to Enthalpy 0.352203 Eh
Thermal correction to Gibbs Free Energy 0.272883 Eh
Sum of electronic and zero-point Energies -1219.280816 Eh
Sum of electronic and thermal Energies -1219.257990 Eh
Sum of electronic and thermal Enthalpies -1219.257046 Eh
Sum of electronic and thermal Free Energies -1219.336367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -2.4685 1.1950 2.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9475 -168.3069 -158.6023 -26.1786 -6.8290 8.1307

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