GENERAL INFO

Title: 000221866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2
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: -1032.69565164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.0856 -1.3987 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9713 -130.2543 -147.5844 -0.0055 -0.0139 1.1801

JOB |

Energies

Energy Value Units
SCF Done: -1032.69565527 Eh
Zero-point correction 0.352751 Eh
Thermal correction to Energy 0.374770 Eh
Thermal correction to Enthalpy 0.375714 Eh
Thermal correction to Gibbs Free Energy 0.299398 Eh
Sum of electronic and zero-point Energies -1032.342904 Eh
Sum of electronic and thermal Energies -1032.320885 Eh
Sum of electronic and thermal Enthalpies -1032.319941 Eh
Sum of electronic and thermal Free Energies -1032.396257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.1104 1.3427 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9703 -129.9776 -147.6275 0.0026 -0.0031 -1.5280

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