GENERAL INFO

Title: 000233565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O2
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: -1109.99554645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.5738 -0.0001 0.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3706 -143.0069 -170.7580 -0.0134 -8.2429 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1109.99544972 Eh
Zero-point correction 0.386632 Eh
Thermal correction to Energy 0.410591 Eh
Thermal correction to Enthalpy 0.411535 Eh
Thermal correction to Gibbs Free Energy 0.328487 Eh
Sum of electronic and zero-point Energies -1109.608818 Eh
Sum of electronic and thermal Energies -1109.584859 Eh
Sum of electronic and thermal Enthalpies -1109.583915 Eh
Sum of electronic and thermal Free Energies -1109.666963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0008 0.5737 0.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9711 -171.1619 -142.9171 -6.5961 -0.0069 -0.0305

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