GENERAL INFO

Title: 000253621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O
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: -1034.86434991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7887 0.1740 2.9386 3.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0419 -146.4848 -138.0814 2.1163 3.3751 3.2499

JOB |

Energies

Energy Value Units
SCF Done: -1034.86434005 Eh
Zero-point correction 0.382020 Eh
Thermal correction to Energy 0.405095 Eh
Thermal correction to Enthalpy 0.406040 Eh
Thermal correction to Gibbs Free Energy 0.325687 Eh
Sum of electronic and zero-point Energies -1034.482320 Eh
Sum of electronic and thermal Energies -1034.459245 Eh
Sum of electronic and thermal Enthalpies -1034.458300 Eh
Sum of electronic and thermal Free Energies -1034.538653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8664 1.3998 2.5645 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5551 -146.5653 -137.6536 -0.1214 -3.8608 2.7662

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