GENERAL INFO

Title: 000245842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O2
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: -1068.43519055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6848 0.8765 1.4663 4.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5246 -132.7555 -147.5557 11.2513 3.5718 4.5616

JOB |

Energies

Energy Value Units
SCF Done: -1068.43515658 Eh
Zero-point correction 0.317048 Eh
Thermal correction to Energy 0.337063 Eh
Thermal correction to Enthalpy 0.338008 Eh
Thermal correction to Gibbs Free Energy 0.265928 Eh
Sum of electronic and zero-point Energies -1068.118109 Eh
Sum of electronic and thermal Energies -1068.098093 Eh
Sum of electronic and thermal Enthalpies -1068.097149 Eh
Sum of electronic and thermal Free Energies -1068.169228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6179 1.3283 -1.2824 4.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4439 -130.2169 -148.6855 -12.4255 1.4241 -1.4356

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