GENERAL INFO

Title: 000267127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O2
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: -1070.79553552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4178 0.3409 1.1199 1.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5672 -133.1727 -134.2406 18.0064 -18.6326 -5.9751

JOB |

Energies

Energy Value Units
SCF Done: -1070.79555525 Eh
Zero-point correction 0.358541 Eh
Thermal correction to Energy 0.381142 Eh
Thermal correction to Enthalpy 0.382086 Eh
Thermal correction to Gibbs Free Energy 0.305892 Eh
Sum of electronic and zero-point Energies -1070.437014 Eh
Sum of electronic and thermal Energies -1070.414413 Eh
Sum of electronic and thermal Enthalpies -1070.413469 Eh
Sum of electronic and thermal Free Energies -1070.489663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3038 0.4532 -1.2135 1.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2153 -139.3501 -138.4688 -11.3365 -21.5476 0.7039

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