GENERAL INFO

Title: 000238568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145424
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: -1032.66004977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3095 0.0000 6.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6243 -141.9965 -140.0981 -0.0002 29.4242 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1032.66004790 Eh
Zero-point correction 0.350506 Eh
Thermal correction to Energy 0.372879 Eh
Thermal correction to Enthalpy 0.373824 Eh
Thermal correction to Gibbs Free Energy 0.296819 Eh
Sum of electronic and zero-point Energies -1032.309542 Eh
Sum of electronic and thermal Energies -1032.287168 Eh
Sum of electronic and thermal Enthalpies -1032.286224 Eh
Sum of electronic and thermal Free Energies -1032.363228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.3095 6.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3310 -138.3908 -143.4897 29.5916 0.0000 0.0000

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