GENERAL INFO

Title: 000213909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O2
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: -1033.87651913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 -4.7279 1.0092 4.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1155 -140.0882 -136.1337 6.8183 -6.6975 -5.0120

JOB |

Energies

Energy Value Units
SCF Done: -1033.87646808 Eh
Zero-point correction 0.374207 Eh
Thermal correction to Energy 0.397222 Eh
Thermal correction to Enthalpy 0.398166 Eh
Thermal correction to Gibbs Free Energy 0.319827 Eh
Sum of electronic and zero-point Energies -1033.502261 Eh
Sum of electronic and thermal Energies -1033.479246 Eh
Sum of electronic and thermal Enthalpies -1033.478302 Eh
Sum of electronic and thermal Free Energies -1033.556641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 4.8550 -0.1890 4.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7090 -137.4793 -138.5483 -8.4897 4.2628 -5.0923

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