GENERAL INFO

Title: 000248375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150608
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: -1108.89109715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.8154 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6663 -147.1705 -159.2546 26.3594 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1108.89109875 Eh
Zero-point correction 0.365519 Eh
Thermal correction to Energy 0.388569 Eh
Thermal correction to Enthalpy 0.389514 Eh
Thermal correction to Gibbs Free Energy 0.310407 Eh
Sum of electronic and zero-point Energies -1108.525580 Eh
Sum of electronic and thermal Energies -1108.502529 Eh
Sum of electronic and thermal Enthalpies -1108.501585 Eh
Sum of electronic and thermal Free Energies -1108.580692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.8154 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3117 -147.5249 -159.5669 26.2725 -0.0003 -0.0002

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