GENERAL INFO

Title: 000216356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126665
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: -1034.86769729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3297 -4.3823 -0.3963 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9581 -145.1795 -143.4050 -1.3151 3.2979 -6.4415

JOB |

Energies

Energy Value Units
SCF Done: -1034.86773080 Eh
Zero-point correction 0.382968 Eh
Thermal correction to Energy 0.405522 Eh
Thermal correction to Enthalpy 0.406467 Eh
Thermal correction to Gibbs Free Energy 0.330312 Eh
Sum of electronic and zero-point Energies -1034.484762 Eh
Sum of electronic and thermal Energies -1034.462208 Eh
Sum of electronic and thermal Enthalpies -1034.461264 Eh
Sum of electronic and thermal Free Energies -1034.537419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 4.3985 0.3457 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0295 -146.2796 -143.4030 2.2768 -2.6023 -6.6845

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