GENERAL INFO

Title: 000284001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.64557532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3372 -5.7384 -6.3806 9.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8954 -148.3642 -147.2332 -15.7833 26.6562 -4.8292

JOB |

Energies

Energy Value Units
SCF Done: -1069.64556353 Eh
Zero-point correction 0.338127 Eh
Thermal correction to Energy 0.359625 Eh
Thermal correction to Enthalpy 0.360569 Eh
Thermal correction to Gibbs Free Energy 0.285017 Eh
Sum of electronic and zero-point Energies -1069.307436 Eh
Sum of electronic and thermal Energies -1069.285939 Eh
Sum of electronic and thermal Enthalpies -1069.284994 Eh
Sum of electronic and thermal Free Energies -1069.360547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0722 0.0025 -8.1690 9.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4440 -142.8276 -151.8728 -29.7206 -14.6783 3.4752

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