GENERAL INFO

Title: 000261069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO2
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: -1011.95836999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6128 2.2847 1.1812 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6752 -131.9369 -144.4628 9.1667 0.2527 4.7712

JOB |

Energies

Energy Value Units
SCF Done: -1011.95836965 Eh
Zero-point correction 0.278889 Eh
Thermal correction to Energy 0.296638 Eh
Thermal correction to Enthalpy 0.297582 Eh
Thermal correction to Gibbs Free Energy 0.233464 Eh
Sum of electronic and zero-point Energies -1011.679481 Eh
Sum of electronic and thermal Energies -1011.661732 Eh
Sum of electronic and thermal Enthalpies -1011.660788 Eh
Sum of electronic and thermal Free Energies -1011.724906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6217 -2.2126 1.3000 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8016 -132.5910 -143.8287 9.3745 -0.5739 -5.4059

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