GENERAL INFO

Title: 000241345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
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: -993.183366131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1802 2.0762 2.4581 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8361 -166.3108 -132.3646 -3.3875 1.7077 -4.0030

JOB |

Energies

Energy Value Units
SCF Done: -993.183340561 Eh
Zero-point correction 0.308167 Eh
Thermal correction to Energy 0.328724 Eh
Thermal correction to Enthalpy 0.329669 Eh
Thermal correction to Gibbs Free Energy 0.257223 Eh
Sum of electronic and zero-point Energies -992.875174 Eh
Sum of electronic and thermal Energies -992.854616 Eh
Sum of electronic and thermal Enthalpies -992.853672 Eh
Sum of electronic and thermal Free Energies -992.926118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 2.3246 2.3331 3.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9658 -166.7910 -131.9013 1.4679 2.2352 -1.5240

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