GENERAL INFO

Title: 000224809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130661
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: -1033.87670926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -3.1794 0.0187 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0643 -133.7279 -157.1923 -0.0831 -22.8405 -0.1252

JOB |

Energies

Energy Value Units
SCF Done: -1033.87661911 Eh
Zero-point correction 0.376337 Eh
Thermal correction to Energy 0.397822 Eh
Thermal correction to Enthalpy 0.398766 Eh
Thermal correction to Gibbs Free Energy 0.321545 Eh
Sum of electronic and zero-point Energies -1033.500282 Eh
Sum of electronic and thermal Energies -1033.478797 Eh
Sum of electronic and thermal Enthalpies -1033.477853 Eh
Sum of electronic and thermal Free Energies -1033.555074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.0064 3.1795 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6436 -151.6118 -133.8965 -25.8769 -0.0956 -0.0395

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