GENERAL INFO

Title: 000281554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175838
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: -1069.58142185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1644 -0.9048 0.5559 1.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7136 -133.1131 -151.3450 10.8779 4.1638 -2.9921

JOB |

Energies

Energy Value Units
SCF Done: -1069.58141876 Eh
Zero-point correction 0.338179 Eh
Thermal correction to Energy 0.359180 Eh
Thermal correction to Enthalpy 0.360124 Eh
Thermal correction to Gibbs Free Energy 0.286262 Eh
Sum of electronic and zero-point Energies -1069.243239 Eh
Sum of electronic and thermal Energies -1069.222239 Eh
Sum of electronic and thermal Enthalpies -1069.221295 Eh
Sum of electronic and thermal Free Energies -1069.295157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 -1.0436 -0.1912 1.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7436 -133.4151 -151.0866 -8.9884 7.3752 -3.8757

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