GENERAL INFO

Title: 000066496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 17 N 1 O 3
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: -1470.09445381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3004 2.2304 -0.8828 3.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6521 -183.8623 -202.6799 39.7245 -0.5441 -0.7160

JOB |

Energies

Energy Value Units
SCF Done: -1470.09443728 Eh
Zero-point correction 0.387513 Eh
Thermal correction to Energy 0.412533 Eh
Thermal correction to Enthalpy 0.413477 Eh
Thermal correction to Gibbs Free Energy 0.331906 Eh
Sum of electronic and zero-point Energies -1469.706924 Eh
Sum of electronic and thermal Energies -1469.681904 Eh
Sum of electronic and thermal Enthalpies -1469.680960 Eh
Sum of electronic and thermal Free Energies -1469.762532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2701 -2.2319 -0.9542 3.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9621 -184.6399 -202.6900 39.9476 1.5342 0.7430

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