GENERAL INFO

Title: 000295540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.77870889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0601 -145.5703 -156.3706 4.1671 9.5973 5.3535

JOB |

Energies

Energy Value Units
SCF Done: -1108.77874963 Eh
Zero-point correction 0.361568 Eh
Thermal correction to Energy 0.385121 Eh
Thermal correction to Enthalpy 0.386065 Eh
Thermal correction to Gibbs Free Energy 0.305260 Eh
Sum of electronic and zero-point Energies -1108.417182 Eh
Sum of electronic and thermal Energies -1108.393629 Eh
Sum of electronic and thermal Enthalpies -1108.392685 Eh
Sum of electronic and thermal Free Energies -1108.473489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8338 -143.6438 -158.5244 -6.5855 -6.7725 2.0376

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