GENERAL INFO

Title: 000050606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1 O 1
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: -1053.37618784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3354 1.6145 0.3847 6.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1427 -133.4072 -154.7945 15.2964 -1.0312 -4.3149

JOB |

Energies

Energy Value Units
SCF Done: -1053.37619097 Eh
Zero-point correction 0.336583 Eh
Thermal correction to Energy 0.356822 Eh
Thermal correction to Enthalpy 0.357766 Eh
Thermal correction to Gibbs Free Energy 0.285915 Eh
Sum of electronic and zero-point Energies -1053.039608 Eh
Sum of electronic and thermal Energies -1053.019369 Eh
Sum of electronic and thermal Enthalpies -1053.018425 Eh
Sum of electronic and thermal Free Energies -1053.090276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3637 -1.4730 -0.4773 6.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9284 -132.5966 -155.0070 -15.2437 0.5709 -3.8380

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