GENERAL INFO

Title: 000213696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2O2
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: -1144.48010296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 -1.6492 0.9441 1.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5195 -161.8559 -149.2412 -4.2263 -25.3973 9.5507

JOB |

Energies

Energy Value Units
SCF Done: -1144.48007572 Eh
Zero-point correction 0.325183 Eh
Thermal correction to Energy 0.346886 Eh
Thermal correction to Enthalpy 0.347830 Eh
Thermal correction to Gibbs Free Energy 0.271577 Eh
Sum of electronic and zero-point Energies -1144.154892 Eh
Sum of electronic and thermal Energies -1144.133190 Eh
Sum of electronic and thermal Enthalpies -1144.132246 Eh
Sum of electronic and thermal Free Energies -1144.208499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -1.3063 -1.3924 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8364 -156.2474 -158.5079 23.3166 -8.2809 -8.9034

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