GENERAL INFO

Title: 000266012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166185
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: -1069.54412325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9663 1.7685 4.5223 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4944 -132.0438 -146.3203 3.6696 -6.1111 -0.5056

JOB |

Energies

Energy Value Units
SCF Done: -1069.54409078 Eh
Zero-point correction 0.336061 Eh
Thermal correction to Energy 0.356379 Eh
Thermal correction to Enthalpy 0.357324 Eh
Thermal correction to Gibbs Free Energy 0.282885 Eh
Sum of electronic and zero-point Energies -1069.208029 Eh
Sum of electronic and thermal Energies -1069.187711 Eh
Sum of electronic and thermal Enthalpies -1069.186767 Eh
Sum of electronic and thermal Free Energies -1069.261206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8600 1.1279 -4.7660 5.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3092 -133.0299 -146.7694 -4.3485 -5.1703 -1.2360

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