GENERAL INFO

Title: 000230513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O
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: -1107.40906721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2396 1.0282 -0.0513 1.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9643 -139.3370 -160.2888 -1.9293 2.0909 -5.9168

JOB |

Energies

Energy Value Units
SCF Done: -1107.40907629 Eh
Zero-point correction 0.329258 Eh
Thermal correction to Energy 0.349624 Eh
Thermal correction to Enthalpy 0.350568 Eh
Thermal correction to Gibbs Free Energy 0.277947 Eh
Sum of electronic and zero-point Energies -1107.079818 Eh
Sum of electronic and thermal Energies -1107.059452 Eh
Sum of electronic and thermal Enthalpies -1107.058508 Eh
Sum of electronic and thermal Free Energies -1107.131130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3025 1.0128 0.0217 1.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6940 -138.8137 -161.0344 -0.7814 1.1544 -4.3351

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